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

C18H21N3O6 — CID 54717541

IUPAC3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc1O
InChIInChI=1S/C18H21N3O6/c1-18(2)17-20-13(14(23)16(25)21(17)6-7-27-18)15(24)19-9-10-4-5-11(22)12(8-10)26-3/h4-5,8,22-23H,6-7,9H2,1-3H3,(H,19,24)
InChIKeyDYCFSCKPGMELIW-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.86
Rot. Bonds4

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

3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717541) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717541
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc1O
InChIInChI=1S/C18H21N3O6/c1-18(2)17-20-13(14(23)16(25)21(17)6-7-27-18)15(24)19-9-10-4-5-11(22)12(8-10)26-3/h4-5,8,22-23H,6-7,9H2,1-3H3,(H,19,24)
InChIKeyDYCFSCKPGMELIW-UHFFFAOYSA-N
XLogP0.86
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717541) is 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is COc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc1O.
What is the InChIKey of 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is DYCFSCKPGMELIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-18(2)17-20-13(14(23)16(25)21(17)6-7-27-18)15(24)19-9-10-4-5-11(22)12(8-10)26-3/h4-5,8,22-23H,6-7,9H2,1-3H3,(H,19,24).
What are the key properties of 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).