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

C23H23N3O5 — CID 54717490

IUPAC3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1-c1cccc(O)c1)c(O)c2=O
InChIInChI=1S/C23H23N3O5/c1-23(2)22-25-18(19(28)21(30)26(22)10-11-31-23)20(29)24-13-15-6-3-4-9-17(15)14-7-5-8-16(27)12-14/h3-9,12,27-28H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyIPHCSEGIEXBCGC-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.52
Rot. Bonds4

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

3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717490) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717490
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1-c1cccc(O)c1)c(O)c2=O
InChIInChI=1S/C23H23N3O5/c1-23(2)22-25-18(19(28)21(30)26(22)10-11-31-23)20(29)24-13-15-6-3-4-9-17(15)14-7-5-8-16(27)12-14/h3-9,12,27-28H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyIPHCSEGIEXBCGC-UHFFFAOYSA-N
XLogP2.52
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717490) is 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]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-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccccc1-c1cccc(O)c1)c(O)c2=O.
What is the InChIKey of 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is IPHCSEGIEXBCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-23(2)22-25-18(19(28)21(30)26(22)10-11-31-23)20(29)24-13-15-6-3-4-9-17(15)14-7-5-8-16(27)12-14/h3-9,12,27-28H,10-11,13H2,1-2H3,(H,24,29).
What are the key properties of 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).