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

C21H22FN5O4 — CID 58777349

IUPACN-[[4-fluoro-2-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCn1nccc1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIInChI=1S/C21H22FN5O4/c1-21(2)20-25-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-24-26(15)3/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29)
InChIKeyGMXQUQHAQJPYBD-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.68
Rot. Bonds4

About N-[[4-fluoro-2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 58777349) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[[4-fluoro-2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID58777349
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC NameN-[[4-fluoro-2-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCn1nccc1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIInChI=1S/C21H22FN5O4/c1-21(2)20-25-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-24-26(15)3/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29)
InChIKeyGMXQUQHAQJPYBD-UHFFFAOYSA-N
XLogP1.68
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-fluoro-2-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-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 N-[[4-fluoro-2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 58777349) is N-[[4-fluoro-2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cn1nccc1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C.
What is the InChIKey of N-[[4-fluoro-2-(2-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is GMXQUQHAQJPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-21(2)20-25-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-24-26(15)3/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29).
What are the key properties of N-[[4-fluoro-2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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 427.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(2-methylpyrazol-3-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 58777349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).