tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate

C106H146N20O10 — CID 159566591

IUPACtert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC.CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.COC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C29H41N5O3.C27H37N5O3.C26H35N5O3.C24H33N5O/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24;1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22;1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22;1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36);11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33);9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33);10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
InChIKeyMHGUHXVCABZLEX-UHFFFAOYSA-N
MW1860.46 g/mol
LogP17.64
Rot. Bonds40

About tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate

tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate (PubChem CID 159566591) has the molecular formula C106H146N20O10 and a molecular weight of 1860.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
PubChem CID159566591
Molecular FormulaC106H146N20O10
Molecular Weight1860.46 g/mol
Exact Mass1859.15
IUPAC Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC.CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.COC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C29H41N5O3.C27H37N5O3.C26H35N5O3.C24H33N5O/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24;1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22;1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22;1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36);11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33);9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33);10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
InChIKeyMHGUHXVCABZLEX-UHFFFAOYSA-N
XLogP17.64
TPSA341.92 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001860.46
LogP ≤ 517.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate (CID 159566591) is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate is CCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC.CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.COC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
The InChIKey is MHGUHXVCABZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3.C27H37N5O3.C26H35N5O3.C24H33N5O/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24;1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22;1-34-25(32)13-14-27-16-19-9-11-21(12-10-19)30-26(33)23-15-24(29-18-28-23)31(17-20-7-8-20)22-5-3-2-4-6-22;1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36);11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33);9-12,15,18,20,22,27H,2-8,13-14,16-17H2,1H3,(H,30,33);10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30).
What are the key properties of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate?
tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate has a molecular weight of 1860.46 g/mol, XLogP of 17.64, 40 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate is sourced from PubChem (CID 159566591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).