N-[[4-fluoro-2-(1-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 54708339

IUPACN-[[4-fluoro-2-(1-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCn1ccc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1
InChIInChI=1S/C21H22FN5O4/c1-21(2)20-24-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-26(3)25-15/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29)
InChIKeyIKUNXODIBFDHAN-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.68
Rot. Bonds4

About N-[[4-fluoro-2-(1-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-(1-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 54708339) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1-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-(1-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54708339
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC NameN-[[4-fluoro-2-(1-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCn1ccc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1
InChIInChI=1S/C21H22FN5O4/c1-21(2)20-24-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-26(3)25-15/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29)
InChIKeyIKUNXODIBFDHAN-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-(1-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1-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-(1-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54708339) is N-[[4-fluoro-2-(1-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-(1-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-(1-methylpyrazol-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cn1ccc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1.
What is the InChIKey of N-[[4-fluoro-2-(1-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 IKUNXODIBFDHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-21(2)20-24-16(17(28)19(30)27(20)8-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)15-6-7-26(3)25-15/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29).
What are the key properties of N-[[4-fluoro-2-(1-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-(1-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-(1-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 54708339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).