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

C21H21FN4O5 — CID 54717526

IUPACN-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCc1cc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)on1
InChIInChI=1S/C21H21FN4O5/c1-11-8-15(31-25-11)14-9-13(22)5-4-12(14)10-23-18(28)16-17(27)19(29)26-6-7-30-21(2,3)20(26)24-16/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,23,28)
InChIKeyDHTVIFLCTQNNNM-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.25
Rot. Bonds4

About N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717526) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717526
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC NameN-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCc1cc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)on1
InChIInChI=1S/C21H21FN4O5/c1-11-8-15(31-25-11)14-9-13(22)5-4-12(14)10-23-18(28)16-17(27)19(29)26-6-7-30-21(2,3)20(26)24-16/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,23,28)
InChIKeyDHTVIFLCTQNNNM-UHFFFAOYSA-N
XLogP2.25
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717526) is N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is Cc1cc(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)on1.
What is the InChIKey of N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is DHTVIFLCTQNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-11-8-15(31-25-11)14-9-13(22)5-4-12(14)10-23-18(28)16-17(27)19(29)26-6-7-30-21(2,3)20(26)24-16/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,23,28).
What are the key properties of N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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 2.25, 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-(3-methyl-1,2-oxazol-5-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 54717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).