2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H9ClF3N3O — CID 135432878

IUPAC2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20)
InChIKeyQTBMXECNLFHKRV-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.05
Rot. Bonds3

About 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135432878) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135432878
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20)
InChIKeyQTBMXECNLFHKRV-UHFFFAOYSA-N
XLogP3.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135432878) is 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QTBMXECNLFHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 303.67 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135432878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).