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

C17H18FN3O5 — CID 54717438

IUPACN-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1O)c(O)c2=O
InChIInChI=1S/C17H18FN3O5/c1-17(2)16-20-12(13(23)15(25)21(16)5-6-26-17)14(24)19-8-9-3-4-10(18)7-11(9)22/h3-4,7,22-23H,5-6,8H2,1-2H3,(H,19,24)
InChIKeyBULZJWFGWGIQKB-UHFFFAOYSA-N
MW363.35 g/mol
LogP0.99
Rot. Bonds3

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

N-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717438) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717438
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC NameN-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1O)c(O)c2=O
InChIInChI=1S/C17H18FN3O5/c1-17(2)16-20-12(13(23)15(25)21(16)5-6-26-17)14(24)19-8-9-3-4-10(18)7-11(9)22/h3-4,7,22-23H,5-6,8H2,1-2H3,(H,19,24)
InChIKeyBULZJWFGWGIQKB-UHFFFAOYSA-N
XLogP0.99
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717438) is N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1O)c(O)c2=O.
What is the InChIKey of N-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is BULZJWFGWGIQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-17(2)16-20-12(13(23)15(25)21(16)5-6-26-17)14(24)19-8-9-3-4-10(18)7-11(9)22/h3-4,7,22-23H,5-6,8H2,1-2H3,(H,19,24).
What are the key properties of N-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-hydroxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).