tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

C23H35N5O4S — CID 174704950

IUPACtert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C18H25N5O2S.C5H10O2/c1-23(12-14-7-9-19-10-8-14)18-11-17(20-13-21-18)22-15-3-5-16(6-4-15)26(2,24)25;1-5(2,3)7-4-6/h3-6,11,13-14,19H,7-10,12H2,1-2H3,(H,20,21,22);4H,1-3H3
InChIKeyHMHIFTRTMAUJAZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 174704950) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
PubChem CID174704950
Molecular FormulaC23H35N5O4S
Molecular Weight477.63 g/mol
Exact Mass477.24
IUPAC Nametert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C18H25N5O2S.C5H10O2/c1-23(12-14-7-9-19-10-8-14)18-11-17(20-13-21-18)22-15-3-5-16(6-4-15)26(2,24)25;1-5(2,3)7-4-6/h3-6,11,13-14,19H,7-10,12H2,1-2H3,(H,20,21,22);4H,1-3H3
InChIKeyHMHIFTRTMAUJAZ-UHFFFAOYSA-N
XLogP3.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

CID 58074125
CID 58074125
CID 58017008
CID 58017008
CID 76146841
CID 76146841
CID 11504383
CID 11504383
CID 11511833
CID 11511833
CID 11512076
CID 11512076
CID 11518818
CID 11518818
CID 11539061
CID 11539061
CID 11555005
CID 11555005
CID 11562295
CID 11562295
CID 11576842
CID 11576842
CID 11577054
CID 11577054

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (CID 174704950) is tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is CC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2)ncn1.
What is the InChIKey of tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is HMHIFTRTMAUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.C5H10O2/c1-23(12-14-7-9-19-10-8-14)18-11-17(20-13-21-18)22-15-3-5-16(6-4-15)26(2,24)25;1-5(2,3)7-4-6/h3-6,11,13-14,19H,7-10,12H2,1-2H3,(H,20,21,22);4H,1-3H3.
What are the key properties of tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 477.63 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 174704950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).