4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide

C20H26ClN5O3 — CID 172594114

IUPAC4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(C)c(-n2cnc(N)c(C(=O)N[C@@H]3CCC[C@H](CN)C3)c2=O)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3/c1-11-6-14(29-2)8-15(21)17(11)26-10-24-18(23)16(20(26)28)19(27)25-13-5-3-4-12(7-13)9-22/h6,8,10,12-13H,3-5,7,9,22-23H2,1-2H3,(H,25,27)/t12-,13+/m0/s1
InChIKeyPTPCKUZSVAAEKY-QWHCGFSZSA-N
MW419.91 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide

4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 172594114) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID172594114
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(C)c(-n2cnc(N)c(C(=O)N[C@@H]3CCC[C@H](CN)C3)c2=O)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3/c1-11-6-14(29-2)8-15(21)17(11)26-10-24-18(23)16(20(26)28)19(27)25-13-5-3-4-12(7-13)9-22/h6,8,10,12-13H,3-5,7,9,22-23H2,1-2H3,(H,25,27)/t12-,13+/m0/s1
InChIKeyPTPCKUZSVAAEKY-QWHCGFSZSA-N
XLogP2.03
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide with MolForge

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Related Compounds

2-amino-N-(3-ethylcyclohexyl)-5-methoxybenzamide
CID 64749007
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
2-amino-4-chloro-N-(3-ethylcyclohexyl)benzamide
CID 64743130
1-[3-(aminomethyl)cyclohexyl]-3-methylurea
CID 130538288
ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593967
N-cycloheptyl-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 110855496
5-chloro-N-(3-ethylcyclohexyl)pyrazine-2-carboxamide
CID 107257826
3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide
CID 59710785
4-amino-N-(3-ethylcyclohexyl)pyridine-2-carboxamide
CID 64741870
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847
[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone
CID 54179080
3-amino-2-chloro-N-(3-ethylcyclohexyl)benzamide
CID 112575980

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide (CID 172594114) is 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide is COc1cc(C)c(-n2cnc(N)c(C(=O)N[C@@H]3CCC[C@H](CN)C3)c2=O)c(Cl)c1.
What is the InChIKey of 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is PTPCKUZSVAAEKY-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-11-6-14(29-2)8-15(21)17(11)26-10-24-18(23)16(20(26)28)19(27)25-13-5-3-4-12(7-13)9-22/h6,8,10,12-13H,3-5,7,9,22-23H2,1-2H3,(H,25,27)/t12-,13+/m0/s1.
What are the key properties of 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide?
4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172594114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).