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

C21H18ClFN4O2 — CID 134290537

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H18ClFN4O2/c1-12-8-14-17(24-12)4-3-5-18(14)25-21-26-20(28)19(29-2)11-27(21)10-13-6-7-16(23)15(22)9-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28)
InChIKeyRZBRISADNLEXMC-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.63
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 134290537) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID134290537
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H18ClFN4O2/c1-12-8-14-17(24-12)4-3-5-18(14)25-21-26-20(28)19(29-2)11-27(21)10-13-6-7-16(23)15(22)9-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28)
InChIKeyRZBRISADNLEXMC-UHFFFAOYSA-N
XLogP4.63
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.63
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-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-(pyridin-2-ylmethyl)anilino]pyrimidin-4-one
CID 134290566
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-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291075

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 134290537) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is RZBRISADNLEXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-12-8-14-17(24-12)4-3-5-18(14)25-21-26-20(28)19(29-2)11-27(21)10-13-6-7-16(23)15(22)9-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 412.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).