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

C19H16F3N3O — CID 134291456

IUPAC5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F3N3O/c1-11-5-3-4-6-16(11)23-19-24-18(26)12(2)9-25(19)10-13-7-14(20)17(22)15(21)8-13/h3-9H,10H2,1-2H3,(H,23,24,26)
InChIKeyIOXCMIGIKOKBSX-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.07
Rot. Bonds4

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

5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291456) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291456
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F3N3O/c1-11-5-3-4-6-16(11)23-19-24-18(26)12(2)9-25(19)10-13-7-14(20)17(22)15(21)8-13/h3-9H,10H2,1-2H3,(H,23,24,26)
InChIKeyIOXCMIGIKOKBSX-UHFFFAOYSA-N
XLogP4.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.07
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 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291456) is 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccccc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is IOXCMIGIKOKBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-11-5-3-4-6-16(11)23-19-24-18(26)12(2)9-25(19)10-13-7-14(20)17(22)15(21)8-13/h3-9H,10H2,1-2H3,(H,23,24,26).
What are the key properties of 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 359.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).