N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

C46H64N10O4 — CID 143759112

IUPACN-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CCCN(CCC)c1cc(C(=O)Nc2ccc(CN)cc2)ncn1
InChIInChI=1S/C28H39N5O3.C18H25N5O/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23;1-3-9-23(10-4-2)17-11-16(20-13-21-17)18(24)22-15-7-5-14(12-19)6-8-15/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35);5-8,11,13H,3-4,9-10,12,19H2,1-2H3,(H,22,24)
InChIKeyOVHMMWWQRVSFDU-UHFFFAOYSA-N
MW821.08 g/mol
LogP7.52
Rot. Bonds18

About N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (PubChem CID 143759112) has the molecular formula C46H64N10O4 and a molecular weight of 821.08 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
PubChem CID143759112
Molecular FormulaC46H64N10O4
Molecular Weight821.08 g/mol
Exact Mass820.51
IUPAC NameN-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CCCN(CCC)c1cc(C(=O)Nc2ccc(CN)cc2)ncn1
InChIInChI=1S/C28H39N5O3.C18H25N5O/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23;1-3-9-23(10-4-2)17-11-16(20-13-21-17)18(24)22-15-7-5-14(12-19)6-8-15/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35);5-8,11,13H,3-4,9-10,12,19H2,1-2H3,(H,22,24)
InChIKeyOVHMMWWQRVSFDU-UHFFFAOYSA-N
XLogP7.52
TPSA180.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate 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

N-(4-carbamoylphenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182778
N-(4-(aminomethyl)phenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182902
6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-((dimethylamino)methyl)phenyl)pyrimidine-4-carboxamide
CID 25182921
2-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)benzylamino)acetic acid
CID 25182923
2-((4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)benzyl)(methyl)amino)acetic acid
CID 25182925
3-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)benzylamino)propanoic acid
CID 25182926
N-(cyclopropylmethyl)-2-(methyl(phenethyl)amino)-6-morpholinopyrimidine-4-carboxamide
CID 145998142
N-(cyclopropylmethyl)-6-morpholin-4-yl-2-[2-phenylethyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 148619984
2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 149254263
Methyl 2-[[2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carbonyl]amino]acetate
CID 152602298
N-(cyclopropylmethyl)-2-[ethyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321099
2-[bis(2-phenylethyl)amino]-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321102

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The IUPAC name of N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (CID 143759112) is N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.CCCN(CCC)c1cc(C(=O)Nc2ccc(CN)cc2)ncn1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The InChIKey is OVHMMWWQRVSFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3.C18H25N5O/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23;1-3-9-23(10-4-2)17-11-16(20-13-21-17)18(24)22-15-7-5-14(12-19)6-8-15/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35);5-8,11,13H,3-4,9-10,12,19H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate has a molecular weight of 821.08 g/mol, XLogP of 7.52, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-6-(dipropylamino)pyrimidine-4-carboxamide;tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is sourced from PubChem (CID 143759112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).