3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

C21H18ClFN4O2 — CID 134290894

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cnc(Nc2cc(C)cc3[nH]ccc23)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O2/c1-12-7-17-14(5-6-24-17)18(8-12)26-21-25-10-19(29-2)20(28)27(21)11-13-3-4-16(23)15(22)9-13/h3-10,24H,11H2,1-2H3,(H,25,26)
InChIKeyBGUZGUOFKAQKDB-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.63
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 134290894) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID134290894
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cnc(Nc2cc(C)cc3[nH]ccc23)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O2/c1-12-7-17-14(5-6-24-17)18(8-12)26-21-25-10-19(29-2)20(28)27(21)11-13-3-4-16(23)15(22)9-13/h3-10,24H,11H2,1-2H3,(H,25,26)
InChIKeyBGUZGUOFKAQKDB-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-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]-5-methoxy-2-[2-(pyridin-2-ylmethyl)anilino]pyrimidin-4-one
CID 134290566
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290698
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290699
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290723
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290768
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 134290894) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cnc(Nc2cc(C)cc3[nH]ccc23)n(Cc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is BGUZGUOFKAQKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-12-7-17-14(5-6-24-17)18(8-12)26-21-25-10-19(29-2)20(28)27(21)11-13-3-4-16(23)15(22)9-13/h3-10,24H,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-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 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).