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

C17H19N3O5 — CID 54717575

IUPAC3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(O)cc1)c(O)c2=O
InChIInChI=1S/C17H19N3O5/c1-17(2)16-19-12(13(22)15(24)20(16)7-8-25-17)14(23)18-9-10-3-5-11(21)6-4-10/h3-6,21-22H,7-9H2,1-2H3,(H,18,23)
InChIKeyDTMWBOUGJGGBJI-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.85
Rot. Bonds3

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

3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717575) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717575
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(O)cc1)c(O)c2=O
InChIInChI=1S/C17H19N3O5/c1-17(2)16-19-12(13(22)15(24)20(16)7-8-25-17)14(23)18-9-10-3-5-11(21)6-4-10/h3-6,21-22H,7-9H2,1-2H3,(H,18,23)
InChIKeyDTMWBOUGJGGBJI-UHFFFAOYSA-N
XLogP0.85
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717575) is 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(O)cc1)c(O)c2=O.
What is the InChIKey of 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is DTMWBOUGJGGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(2)16-19-12(13(22)15(24)20(16)7-8-25-17)14(23)18-9-10-3-5-11(21)6-4-10/h3-6,21-22H,7-9H2,1-2H3,(H,18,23).
What are the key properties of 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).