2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C20H21ClFN3O2 — CID 163837953

IUPAC2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(NC2=CC(C)=C(Cl)CC2C)nc1=O
InChIInChI=1S/C20H21ClFN3O2/c1-12-8-17(13(2)7-16(12)21)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(22)9-14/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,23,24,26)
InChIKeyOJKZQPPNYAYPAP-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.29
Rot. Bonds5

About 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 163837953) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID163837953
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(NC2=CC(C)=C(Cl)CC2C)nc1=O
InChIInChI=1S/C20H21ClFN3O2/c1-12-8-17(13(2)7-16(12)21)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(22)9-14/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,23,24,26)
InChIKeyOJKZQPPNYAYPAP-UHFFFAOYSA-N
XLogP4.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-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

1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134469254
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290957
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 163837953) is 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(F)c2)c(NC2=CC(C)=C(Cl)CC2C)nc1=O.
What is the InChIKey of 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is OJKZQPPNYAYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-12-8-17(13(2)7-16(12)21)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(22)9-14/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 163837953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).