N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C19H19FN6O4 — CID 54717408

IUPACN-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(-n3nccn3)cc1F)c(O)c2=O
InChIInChI=1S/C19H19FN6O4/c1-19(2)18-24-14(15(27)17(29)25(18)7-8-30-19)16(28)21-10-11-3-4-12(9-13(11)20)26-22-5-6-23-26/h3-6,9,27H,7-8,10H2,1-2H3,(H,21,28)
InChIKeyXYPRCEFFNDFOBK-UHFFFAOYSA-N
MW414.40 g/mol
LogP0.86
Rot. Bonds4

About N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717408) has the molecular formula C19H19FN6O4 and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717408
Molecular FormulaC19H19FN6O4
Molecular Weight414.40 g/mol
Exact Mass414.15
IUPAC NameN-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(-n3nccn3)cc1F)c(O)c2=O
InChIInChI=1S/C19H19FN6O4/c1-19(2)18-24-14(15(27)17(29)25(18)7-8-30-19)16(28)21-10-11-3-4-12(9-13(11)20)26-22-5-6-23-26/h3-6,9,27H,7-8,10H2,1-2H3,(H,21,28)
InChIKeyXYPRCEFFNDFOBK-UHFFFAOYSA-N
XLogP0.86
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717408) is N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(-n3nccn3)cc1F)c(O)c2=O.
What is the InChIKey of N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is XYPRCEFFNDFOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4/c1-19(2)18-24-14(15(27)17(29)25(18)7-8-30-19)16(28)21-10-11-3-4-12(9-13(11)20)26-22-5-6-23-26/h3-6,9,27H,7-8,10H2,1-2H3,(H,21,28).
What are the key properties of N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).