2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C20H18F3N3O3 — CID 134291278

IUPAC2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)ccn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H18F3N3O3/c1-11-6-16(28-2)17(29-3)9-15(11)24-20-25-18(27)4-5-26(20)10-12-7-13(21)19(23)14(22)8-12/h4-9H,10H2,1-3H3,(H,24,25,27)
InChIKeyIJQVTQGVYUWUFY-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.78
Rot. Bonds6

About 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291278) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291278
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)ccn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H18F3N3O3/c1-11-6-16(28-2)17(29-3)9-15(11)24-20-25-18(27)4-5-26(20)10-12-7-13(21)19(23)14(22)8-12/h4-9H,10H2,1-3H3,(H,24,25,27)
InChIKeyIJQVTQGVYUWUFY-UHFFFAOYSA-N
XLogP3.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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
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
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-phenethyl-thiourea
CID 1166348
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
N-(3,4-dimethoxyphenyl)-N'-(2-fluorobenzyl)urea
CID 2207181
6-(3,4-dimethoxyphenyl)-2-(phenylamino)pyrimidin-4(3H)-one
CID 135645511
Ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
CID 134290168
3-(4,5-Dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290169
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
3-(4,5-Dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134290171

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291278) is 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)ccn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is IJQVTQGVYUWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-11-6-16(28-2)17(29-3)9-15(11)24-20-25-18(27)4-5-26(20)10-12-7-13(21)19(23)14(22)8-12/h4-9H,10H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 405.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).