5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

C20H19ClFN3O3 — CID 134290407

IUPAC5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(Cl)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H19ClFN3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(21)11-25(20)10-13-4-6-14(22)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyVBMQQZFBOSHVHM-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.15
Rot. Bonds6

About 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290407) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290407
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(Cl)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H19ClFN3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(21)11-25(20)10-13-4-6-14(22)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyVBMQQZFBOSHVHM-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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Related Compounds

(2S)-N-(4,5-dimethoxy-2-methylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377867
6-(3,4-dimethoxyphenyl)-2-(phenylamino)pyrimidin-4(3H)-one
CID 135645511
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
5-(Methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290176
1-Benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290194
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290227
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290238
5-Fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290240
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242
2-[(3,5-Difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
CID 134290245
3-(4,5-Dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290255
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (CID 134290407) is 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(Cl)cn2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is VBMQQZFBOSHVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(21)11-25(20)10-13-4-6-14(22)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-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 5-chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).