carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate

C19H23ClN6O2 — CID 134468322

IUPACcarbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NCC2CCCCC2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H23ClN6O2/c20-13-8-4-7-12(9-13)14-15(24-10-11-5-2-1-3-6-11)16(21)26-18(25-14)17(22)28-19(23)27/h4,7-9,11,22,24H,1-3,5-6,10H2,(H2,23,27)(H2,21,25,26)/b22-17-
InChIKeySCDUGOIEXATDIR-XLNRJJMWSA-N
MW402.89 g/mol
LogP3.79
Rot. Bonds5

About carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate

carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate (PubChem CID 134468322) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
PubChem CID134468322
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Namecarbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NCC2CCCCC2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H23ClN6O2/c20-13-8-4-7-12(9-13)14-15(24-10-11-5-2-1-3-6-11)16(21)26-18(25-14)17(22)28-19(23)27/h4,7-9,11,22,24H,1-3,5-6,10H2,(H2,23,27)(H2,21,25,26)/b22-17-
InChIKeySCDUGOIEXATDIR-XLNRJJMWSA-N
XLogP3.79
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
CID 134468617
carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate
CID 144678029
carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 123139156
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
CID 90191755
N-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-6-(3-chlorophenyl)-5-cyclopropylpyridine-2-carboxamide
CID 78010103
4-(3-chlorophenyl)-5-cycloheptyl-1H-pyrazol-3-amine
CID 63525557
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
2-N-(cyclohexylmethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 139676139
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-chloro-3-(cyclopentylmethyl)benzene;cyclohexylurea
CID 170579151

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate?
The IUPAC name of carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate (CID 134468322) is carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate.
What is the SMILES notation for carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate?
The canonical SMILES for carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(N)c(NCC2CCCCC2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate?
The InChIKey is SCDUGOIEXATDIR-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c20-13-8-4-7-12(9-13)14-15(24-10-11-5-2-1-3-6-11)16(21)26-18(25-14)17(22)28-19(23)27/h4,7-9,11,22,24H,1-3,5-6,10H2,(H2,23,27)(H2,21,25,26)/b22-17-.
What are the key properties of carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate?
carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate has a molecular weight of 402.89 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate is sourced from PubChem (CID 134468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).