tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine

C125H223N39O4S — CID 162206795

IUPACtert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
InChIInChI=1S/C22H34N6.C21H38N6O2.C17H32N6.C17H31N5O.C16H30N6.C16H29N5O.C16H29N5S/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19;1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5;1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23;1-3-4-8-19-16-15(14(2)20-17(18)21-16)7-5-6-9-22-10-12-23-13-11-22;1-3-4-7-19-15-14(13(2)20-16(17)21-15)6-5-10-22-11-8-18-9-12-22;2*1-3-4-7-18-15-14(13(2)19-16(17)20-15)6-5-8-21-9-11-22-12-10-21/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26);6-15H2,1-5H3,(H3,22,23,24,25);4-13H2,1-3H3,(H3,18,19,20,21);3-13H2,1-2H3,(H3,18,19,20,21);18H,3-12H2,1-2H3,(H3,17,19,20,21);2*3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyZSHKCBQIVJNPAR-UHFFFAOYSA-N
MW2368.49 g/mol
LogP16.21
Rot. Bonds58

About tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine

tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 162206795) has the molecular formula C125H223N39O4S and a molecular weight of 2368.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine
PubChem CID162206795
Molecular FormulaC125H223N39O4S
Molecular Weight2368.49 g/mol
Exact Mass2366.82
IUPAC Nametert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
InChIInChI=1S/C22H34N6.C21H38N6O2.C17H32N6.C17H31N5O.C16H30N6.C16H29N5O.C16H29N5S/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19;1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5;1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23;1-3-4-8-19-16-15(14(2)20-17(18)21-16)7-5-6-9-22-10-12-23-13-11-22;1-3-4-7-19-15-14(13(2)20-16(17)21-15)6-5-10-22-11-8-18-9-12-22;2*1-3-4-7-18-15-14(13(2)19-16(17)20-15)6-5-8-21-9-11-22-12-10-21/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26);6-15H2,1-5H3,(H3,22,23,24,25);4-13H2,1-3H3,(H3,18,19,20,21);3-13H2,1-2H3,(H3,18,19,20,21);18H,3-12H2,1-2H3,(H3,17,19,20,21);2*3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyZSHKCBQIVJNPAR-UHFFFAOYSA-N
XLogP16.21
TPSA536.00 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds58
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002368.49
LogP ≤ 516.21
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine (CID 162206795) is tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1.CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1.CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1.
What is the InChIKey of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is ZSHKCBQIVJNPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.C21H38N6O2.C17H32N6.C17H31N5O.C16H30N6.C16H29N5O.C16H29N5S/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19;1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5;1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23;1-3-4-8-19-16-15(14(2)20-17(18)21-16)7-5-6-9-22-10-12-23-13-11-22;1-3-4-7-19-15-14(13(2)20-16(17)21-15)6-5-10-22-11-8-18-9-12-22;2*1-3-4-7-18-15-14(13(2)19-16(17)20-15)6-5-8-21-9-11-22-12-10-21/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26);6-15H2,1-5H3,(H3,22,23,24,25);4-13H2,1-3H3,(H3,18,19,20,21);3-13H2,1-2H3,(H3,18,19,20,21);18H,3-12H2,1-2H3,(H3,17,19,20,21);2*3-12H2,1-2H3,(H3,17,18,19,20).
What are the key properties of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine?
tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 2368.49 g/mol, XLogP of 16.21, 58 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate;4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162206795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).