2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one

C20H19ClFN3O3 — CID 134290424

IUPAC2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cc(F)cc(Cn2cc(OC)c(=O)nc2Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H19ClFN3O3/c1-12-16(21)5-4-6-17(12)23-20-24-19(26)18(28-3)11-25(20)10-13-7-14(22)9-15(8-13)27-2/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyMSOHOHQNAXANOA-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.15
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one

2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290424) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290424
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cc(F)cc(Cn2cc(OC)c(=O)nc2Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H19ClFN3O3/c1-12-16(21)5-4-6-17(12)23-20-24-19(26)18(28-3)11-25(20)10-13-7-14(22)9-15(8-13)27-2/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyMSOHOHQNAXANOA-UHFFFAOYSA-N
XLogP4.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290424) is 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one is COc1cc(F)cc(Cn2cc(OC)c(=O)nc2Nc2cccc(Cl)c2C)c1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is MSOHOHQNAXANOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-12-16(21)5-4-6-17(12)23-20-24-19(26)18(28-3)11-25(20)10-13-7-14(22)9-15(8-13)27-2/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one?
2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 403.84 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).