1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid

C43H41Cl2N7O6 — CID 160501950

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1.Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3.C19H16ClN3O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17;1-12-15(20)8-5-9-16(12)21-19-22-17(24)14(18(25)26)11-23(19)10-13-6-3-2-4-7-13/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31);2-9,11H,10H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyQRXADQJZQKYIEO-UHFFFAOYSA-N
MW822.75 g/mol
LogP7.60
Rot. Bonds11

About 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid

1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid (PubChem CID 160501950) has the molecular formula C43H41Cl2N7O6 and a molecular weight of 822.75 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
PubChem CID160501950
Molecular FormulaC43H41Cl2N7O6
Molecular Weight822.75 g/mol
Exact Mass821.25
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1.Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3.C19H16ClN3O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17;1-12-15(20)8-5-9-16(12)21-19-22-17(24)14(18(25)26)11-23(19)10-13-6-3-2-4-7-13/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31);2-9,11H,10H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyQRXADQJZQKYIEO-UHFFFAOYSA-N
XLogP7.60
TPSA169.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.75
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
CID 134290413
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
CID 118683422
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
1-benzyl-N,N-dimethyl-2-(2-methylanilino)-4-oxopyrimidine-5-carboxamide
CID 134290420
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid (CID 160501950) is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid is Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1.Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)O)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid?
The InChIKey is QRXADQJZQKYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.C19H16ClN3O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17;1-12-15(20)8-5-9-16(12)21-19-22-17(24)14(18(25)26)11-23(19)10-13-6-3-2-4-7-13/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31);2-9,11H,10H2,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid?
1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid has a molecular weight of 822.75 g/mol, XLogP of 7.60, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 160501950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).