1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one

C23H20ClFN4O2 — CID 134469034

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H20ClFN4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h3-12,14H,13H2,1-2H3,(H,26,27,30)
InChIKeyHRRUIDHLAHZJSZ-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.94
Rot. Bonds6

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one (PubChem CID 134469034) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
PubChem CID134469034
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H20ClFN4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h3-12,14H,13H2,1-2H3,(H,26,27,30)
InChIKeyHRRUIDHLAHZJSZ-UHFFFAOYSA-N
XLogP4.94
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one (CID 134469034) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The InChIKey is HRRUIDHLAHZJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h3-12,14H,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one has a molecular weight of 438.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134469034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).