1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

C21H19ClN4O2 — CID 145174274

IUPAC1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H19ClN4O2/c1-13-9-16-17(23-13)7-4-8-18(16)24-21-25-20(27)19(28-2)12-26(21)11-14-5-3-6-15(22)10-14/h3-10,12,23H,11H2,1-2H3,(H,24,25,27)
InChIKeyCVKFDWOTQRPWAA-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.49
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 145174274) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID145174274
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H19ClN4O2/c1-13-9-16-17(23-13)7-4-8-18(16)24-21-25-20(27)19(28-2)12-26(21)11-14-5-3-6-15(22)10-14/h3-10,12,23H,11H2,1-2H3,(H,24,25,27)
InChIKeyCVKFDWOTQRPWAA-UHFFFAOYSA-N
XLogP4.49
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290537
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
CID 134291005
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134291010
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
CID 134291054
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134291059
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134291152

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 145174274) is 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2cccc(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is CVKFDWOTQRPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13-9-16-17(23-13)7-4-8-18(16)24-21-25-20(27)19(28-2)12-26(21)11-14-5-3-6-15(22)10-14/h3-10,12,23H,11H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 394.86 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 145174274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).