1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one

C20H20FN3O3 — CID 134290194

IUPAC1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-13-9-17(26-2)18(27-3)10-16(13)22-20-23-19(25)15(21)12-24(20)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3,(H,22,23,25)
InChIKeyRGNKZEXTYPYDSH-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.50
Rot. Bonds6

About 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one

1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134290194) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
PubChem CID134290194
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-13-9-17(26-2)18(27-3)10-16(13)22-20-23-19(25)15(21)12-24(20)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3,(H,22,23,25)
InChIKeyRGNKZEXTYPYDSH-UHFFFAOYSA-N
XLogP3.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzo[c,f][2,7]naphthyridine, 9
CID 17754450
4-(carbamimidoyl)-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide
CID 44567813
(2S)-N-(4,5-dimethoxy-2-methylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377867
7,8-Dimethoxy-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 135523696
1-(3-Diethylamino-propyl)-3-(4-fluoro-phenyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-urea
CID 646467
3-cyclohexyl-1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 655813
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-phenethyl-thiourea
CID 1166348
3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
CID 3184521
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3194871
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194885
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194888
4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 4204373

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one (CID 134290194) is 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is RGNKZEXTYPYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-13-9-17(26-2)18(27-3)10-16(13)22-20-23-19(25)15(21)12-24(20)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one?
1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 369.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).