2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

C20H17ClF3N3O2 — CID 134291696

IUPAC2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cnc(Nc2cccc(Cl)c2C)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-12-15(21)4-3-5-16(12)26-19-25-10-17(29-2)18(28)27(19)11-13-6-8-14(9-7-13)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGPDZMDWRUYOQLE-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.02
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 134291696) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID134291696
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cnc(Nc2cccc(Cl)c2C)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-12-15(21)4-3-5-16(12)26-19-25-10-17(29-2)18(28)27(19)11-13-6-8-14(9-7-13)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGPDZMDWRUYOQLE-UHFFFAOYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 134291696) is 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is COc1cnc(Nc2cccc(Cl)c2C)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is GPDZMDWRUYOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-12-15(21)4-3-5-16(12)26-19-25-10-17(29-2)18(28)27(19)11-13-6-8-14(9-7-13)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).