2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H14ClF4N3O — CID 134291779

IUPAC2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H14ClF4N3O/c1-9-4-16(10(2)3-12(9)20)25-19-26-18(28)15(23)8-27(19)7-11-5-13(21)17(24)14(22)6-11/h3-6,8H,7H2,1-2H3,(H,25,26,28)
InChIKeyBPNKUASKNMTMEK-UHFFFAOYSA-N
MW411.79 g/mol
LogP4.86
Rot. Bonds4

About 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291779) has the molecular formula C19H14ClF4N3O and a molecular weight of 411.79 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291779
Molecular FormulaC19H14ClF4N3O
Molecular Weight411.79 g/mol
Exact Mass411.08
IUPAC Name2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H14ClF4N3O/c1-9-4-16(10(2)3-12(9)20)25-19-26-18(28)15(23)8-27(19)7-11-5-13(21)17(24)14(22)6-11/h3-6,8H,7H2,1-2H3,(H,25,26,28)
InChIKeyBPNKUASKNMTMEK-UHFFFAOYSA-N
XLogP4.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291779) is 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is BPNKUASKNMTMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O/c1-9-4-16(10(2)3-12(9)20)25-19-26-18(28)15(23)8-27(19)7-11-5-13(21)17(24)14(22)6-11/h3-6,8H,7H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 411.79 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).