5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide

C20H15FN4O4 — CID 25156566

IUPAC5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncc(-c4ccc(F)cc4)c(=O)[nH]3)cc2N1
InChIInChI=1S/C20H15FN4O4/c21-13-4-2-12(3-5-13)14-9-22-18(25-19(14)27)20(28)23-8-11-1-6-16-15(7-11)24-17(26)10-29-16/h1-7,9H,8,10H2,(H,23,28)(H,24,26)(H,22,25,27)
InChIKeyIMHYUSQXYSVAQJ-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.84
Rot. Bonds4

About 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide

5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide (PubChem CID 25156566) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
PubChem CID25156566
Molecular FormulaC20H15FN4O4
Molecular Weight394.36 g/mol
Exact Mass394.11
IUPAC Name5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncc(-c4ccc(F)cc4)c(=O)[nH]3)cc2N1
InChIInChI=1S/C20H15FN4O4/c21-13-4-2-12(3-5-13)14-9-22-18(25-19(14)27)20(28)23-8-11-1-6-16-15(7-11)24-17(26)10-29-16/h1-7,9H,8,10H2,(H,23,28)(H,24,26)(H,22,25,27)
InChIKeyIMHYUSQXYSVAQJ-UHFFFAOYSA-N
XLogP1.84
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide (CID 25156566) is 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide is O=C1COc2ccc(CNC(=O)c3ncc(-c4ccc(F)cc4)c(=O)[nH]3)cc2N1.
What is the InChIKey of 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
The InChIKey is IMHYUSQXYSVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4/c21-13-4-2-12(3-5-13)14-9-22-18(25-19(14)27)20(28)23-8-11-1-6-16-15(7-11)24-17(26)10-29-16/h1-7,9H,8,10H2,(H,23,28)(H,24,26)(H,22,25,27).
What are the key properties of 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide is sourced from PubChem (CID 25156566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).