2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H8ClF4N3O — CID 137151599

IUPAC2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C12H8ClF4N3O/c13-7-2-1-5(4-8(7)14)3-6-9(12(15,16)17)19-11(18)20-10(6)21/h1-2,4H,3H2,(H3,18,19,20,21)
InChIKeyDJGFOFCYILVZJM-UHFFFAOYSA-N
MW321.66 g/mol
LogP2.75
Rot. Bonds2

About 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137151599) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137151599
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C12H8ClF4N3O/c13-7-2-1-5(4-8(7)14)3-6-9(12(15,16)17)19-11(18)20-10(6)21/h1-2,4H,3H2,(H3,18,19,20,21)
InChIKeyDJGFOFCYILVZJM-UHFFFAOYSA-N
XLogP2.75
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-1H-pyrazol-5-yl)-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046860
5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137045577
2-amino-7-[(3,4-dichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135412825
2-amino-5-iodo-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135480621
2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137254865
5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 137150241
2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
CID 135474303
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-amino-4-(3,4-dichlorophenyl)-5-iodo-1H-pyrimidin-6-one
CID 135480649
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107888137

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137151599) is 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DJGFOFCYILVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c13-7-2-1-5(4-8(7)14)3-6-9(12(15,16)17)19-11(18)20-10(6)21/h1-2,4H,3H2,(H3,18,19,20,21).
What are the key properties of 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 321.66 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137151599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).