3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C20H20N4O5 — CID 54735196

IUPAC3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cc(-c3ccccc3)no1)c(O)c2=O
InChIInChI=1S/C20H20N4O5/c1-20(2)19-22-15(16(25)18(27)24(19)8-9-28-20)17(26)21-11-13-10-14(23-29-13)12-6-4-3-5-7-12/h3-7,10,25H,8-9,11H2,1-2H3,(H,21,26)
InChIKeyWNDYTMRKBLKESK-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.80
Rot. Bonds4

About 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54735196) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54735196
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cc(-c3ccccc3)no1)c(O)c2=O
InChIInChI=1S/C20H20N4O5/c1-20(2)19-22-15(16(25)18(27)24(19)8-9-28-20)17(26)21-11-13-10-14(23-29-13)12-6-4-3-5-7-12/h3-7,10,25H,8-9,11H2,1-2H3,(H,21,26)
InChIKeyWNDYTMRKBLKESK-UHFFFAOYSA-N
XLogP1.80
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54735196) is 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1cc(-c3ccccc3)no1)c(O)c2=O.
What is the InChIKey of 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is WNDYTMRKBLKESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-20(2)19-22-15(16(25)18(27)24(19)8-9-28-20)17(26)21-11-13-10-14(23-29-13)12-6-4-3-5-7-12/h3-7,10,25H,8-9,11H2,1-2H3,(H,21,26).
What are the key properties of 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54735196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).