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

C18H21N3O5 — CID 54717560

IUPAC3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)cc1
InChIInChI=1S/C18H21N3O5/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-26-18)15(23)19-10-11-4-6-12(25-3)7-5-11/h4-7,22H,8-10H2,1-3H3,(H,19,23)
InChIKeyVYCISDLUDGHYBP-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.15
Rot. Bonds4

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

3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717560) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-hydroxy-N-[(4-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-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717560
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)cc1
InChIInChI=1S/C18H21N3O5/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-26-18)15(23)19-10-11-4-6-12(25-3)7-5-11/h4-7,22H,8-10H2,1-3H3,(H,19,23)
InChIKeyVYCISDLUDGHYBP-UHFFFAOYSA-N
XLogP1.15
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(4-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-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717560) is 3-hydroxy-N-[(4-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-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-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is COc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)cc1.
What is the InChIKey of 3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is VYCISDLUDGHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-26-18)15(23)19-10-11-4-6-12(25-3)7-5-11/h4-7,22H,8-10H2,1-3H3,(H,19,23).
What are the key properties of 3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(4-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).