N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

C15H11F3N4O3 — CID 25003558

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(F)(F)F)ncn3)cc2N1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)12-4-10(20-7-21-12)14(24)19-5-8-1-2-11-9(3-8)22-13(23)6-25-11/h1-4,7H,5-6H2,(H,19,24)(H,22,23)
InChIKeyDYZOPEVSDQRQCD-UHFFFAOYSA-N
MW352.27 g/mol
LogP1.76
Rot. Bonds3

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 25003558) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID25003558
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(F)(F)F)ncn3)cc2N1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)12-4-10(20-7-21-12)14(24)19-5-8-1-2-11-9(3-8)22-13(23)6-25-11/h1-4,7H,5-6H2,(H,19,24)(H,22,23)
InChIKeyDYZOPEVSDQRQCD-UHFFFAOYSA-N
XLogP1.76
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (CID 25003558) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(F)(F)F)ncn3)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is DYZOPEVSDQRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c16-15(17,18)12-4-10(20-7-21-12)14(24)19-5-8-1-2-11-9(3-8)22-13(23)6-25-11/h1-4,7H,5-6H2,(H,19,24)(H,22,23).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 352.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 25003558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).