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

C21H23FN6O4 — CID 54679972

IUPAC9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCCC1(CC)OCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O
InChIInChI=1S/C21H23FN6O4/c1-3-21(4-2)20-26-16(17(29)19(31)27(20)7-8-32-21)18(30)24-10-13-5-6-14(22)9-15(13)28-12-23-11-25-28/h5-6,9,11-12,29H,3-4,7-8,10H2,1-2H3,(H,24,30)
InChIKeyZFGUMKBFKVQRLF-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.64
Rot. Bonds6

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

9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54679972) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54679972
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCCC1(CC)OCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O
InChIInChI=1S/C21H23FN6O4/c1-3-21(4-2)20-26-16(17(29)19(31)27(20)7-8-32-21)18(30)24-10-13-5-6-14(22)9-15(13)28-12-23-11-25-28/h5-6,9,11-12,29H,3-4,7-8,10H2,1-2H3,(H,24,30)
InChIKeyZFGUMKBFKVQRLF-UHFFFAOYSA-N
XLogP1.64
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54679972) is 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CCC1(CC)OCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O.
What is the InChIKey of 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is ZFGUMKBFKVQRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-3-21(4-2)20-26-16(17(29)19(31)27(20)7-8-32-21)18(30)24-10-13-5-6-14(22)9-15(13)28-12-23-11-25-28/h5-6,9,11-12,29H,3-4,7-8,10H2,1-2H3,(H,24,30).
What are the key properties of 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54679972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).