N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

C16H15F5N4O2 — CID 137302110

IUPACN-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H15F5N4O2/c1-7(8-4-5-9(16(19,20)21)13(18)12(8)17)22-14(27)10-6-11(26)24-15(23-10)25(2)3/h4-7H,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyXTSFZZVQUDFREC-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.62
Rot. Bonds4

About N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137302110) has the molecular formula C16H15F5N4O2 and a molecular weight of 390.31 g/mol. Its IUPAC name is N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137302110
Molecular FormulaC16H15F5N4O2
Molecular Weight390.31 g/mol
Exact Mass390.11
IUPAC NameN-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H15F5N4O2/c1-7(8-4-5-9(16(19,20)21)13(18)12(8)17)22-14(27)10-6-11(26)24-15(23-10)25(2)3/h4-7H,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyXTSFZZVQUDFREC-UHFFFAOYSA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137302110) is N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is CC(NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is XTSFZZVQUDFREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4O2/c1-7(8-4-5-9(16(19,20)21)13(18)12(8)17)22-14(27)10-6-11(26)24-15(23-10)25(2)3/h4-7H,1-3H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 390.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).