1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one

C20H18ClF4N3O3 — CID 134290597

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(NC2C=CC(OC(F)(F)F)=CC2C)nc1=O
InChIInChI=1S/C20H18ClF4N3O3/c1-11-5-15(31-20(23,24)25)3-4-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(21)8-14(22)7-12/h3-8,10-11,16H,9H2,1-2H3,(H,26,27,29)
InChIKeyVDPRWSANGYECPY-UHFFFAOYSA-N
MW459.83 g/mol
LogP4.50
Rot. Bonds6

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one (PubChem CID 134290597) has the molecular formula C20H18ClF4N3O3 and a molecular weight of 459.83 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one
PubChem CID134290597
Molecular FormulaC20H18ClF4N3O3
Molecular Weight459.83 g/mol
Exact Mass459.10
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(NC2C=CC(OC(F)(F)F)=CC2C)nc1=O
InChIInChI=1S/C20H18ClF4N3O3/c1-11-5-15(31-20(23,24)25)3-4-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(21)8-14(22)7-12/h3-8,10-11,16H,9H2,1-2H3,(H,26,27,29)
InChIKeyVDPRWSANGYECPY-UHFFFAOYSA-N
XLogP4.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one (CID 134290597) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(NC2C=CC(OC(F)(F)F)=CC2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one?
The InChIKey is VDPRWSANGYECPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O3/c1-11-5-15(31-20(23,24)25)3-4-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(21)8-14(22)7-12/h3-8,10-11,16H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one has a molecular weight of 459.83 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 134290597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).