2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one

C19H15ClF3N3O — CID 134291783

IUPAC2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H15ClF3N3O/c1-10-4-17(11(2)3-15(10)20)24-19-25-18(27)16(23)9-26(19)8-12-5-13(21)7-14(22)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyWTZFFAVONCQPQN-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.72
Rot. Bonds4

About 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one

2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one (PubChem CID 134291783) has the molecular formula C19H15ClF3N3O and a molecular weight of 393.80 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
PubChem CID134291783
Molecular FormulaC19H15ClF3N3O
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H15ClF3N3O/c1-10-4-17(11(2)3-15(10)20)24-19-25-18(27)16(23)9-26(19)8-12-5-13(21)7-14(22)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyWTZFFAVONCQPQN-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one (CID 134291783) is 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one is Cc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The InChIKey is WTZFFAVONCQPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O/c1-10-4-17(11(2)3-15(10)20)24-19-25-18(27)16(23)9-26(19)8-12-5-13(21)7-14(22)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
2-(4-chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one has a molecular weight of 393.80 g/mol, XLogP of 4.72, 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)-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).