N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C20H21FN6O4 — CID 54679994

IUPACN-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIInChI=1S/C20H21FN6O4/c1-11-23-10-24-27(11)14-8-13(21)5-4-12(14)9-22-17(29)15-16(28)18(30)26-6-7-31-20(2,3)19(26)25-15/h4-5,8,10,28H,6-7,9H2,1-3H3,(H,22,29)
InChIKeyRZIWEYKLLAQSEL-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.17
Rot. Bonds4

About N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54679994) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54679994
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIInChI=1S/C20H21FN6O4/c1-11-23-10-24-27(11)14-8-13(21)5-4-12(14)9-22-17(29)15-16(28)18(30)26-6-7-31-20(2,3)19(26)25-15/h4-5,8,10,28H,6-7,9H2,1-3H3,(H,22,29)
InChIKeyRZIWEYKLLAQSEL-UHFFFAOYSA-N
XLogP1.17
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54679994) is N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C.
What is the InChIKey of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is RZIWEYKLLAQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-11-23-10-24-27(11)14-8-13(21)5-4-12(14)9-22-17(29)15-16(28)18(30)26-6-7-31-20(2,3)19(26)25-15/h4-5,8,10,28H,6-7,9H2,1-3H3,(H,22,29).
What are the key properties of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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 428.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-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 54679994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).