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

C23H19ClFN5O2 — CID 134469288

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cnccn3)ccc2C)nc1=O
InChIInChI=1S/C23H19ClFN5O2/c1-14-3-5-16(20-11-26-7-8-27-20)10-19(14)28-23-29-22(31)21(32-2)13-30(23)12-15-4-6-18(25)17(24)9-15/h3-11,13H,12H2,1-2H3,(H,28,29,31)
InChIKeyJJYINOINBCGQCR-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.60
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one (PubChem CID 134469288) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
PubChem CID134469288
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cnccn3)ccc2C)nc1=O
InChIInChI=1S/C23H19ClFN5O2/c1-14-3-5-16(20-11-26-7-8-27-20)10-19(14)28-23-29-22(31)21(32-2)13-30(23)12-15-4-6-18(25)17(24)9-15/h3-11,13H,12H2,1-2H3,(H,28,29,31)
InChIKeyJJYINOINBCGQCR-UHFFFAOYSA-N
XLogP4.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one (CID 134469288) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cnccn3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one?
The InChIKey is JJYINOINBCGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-14-3-5-16(20-11-26-7-8-27-20)10-19(14)28-23-29-22(31)21(32-2)13-30(23)12-15-4-6-18(25)17(24)9-15/h3-11,13H,12H2,1-2H3,(H,28,29,31).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one has a molecular weight of 451.89 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134469288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).