N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide

C21H25N3O5 — CID 54713258

IUPACN-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)cc1C
InChIInChI=1S/C21H25N3O5/c1-13-3-4-15(11-14(13)2)12-22-18(26)16-17(25)19(27)24-7-10-29-21(20(24)23-16)5-8-28-9-6-21/h3-4,11,25H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyLZCIGLHLXUMOAT-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.53
Rot. Bonds3

About N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide

N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (PubChem CID 54713258) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
PubChem CID54713258
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)cc1C
InChIInChI=1S/C21H25N3O5/c1-13-3-4-15(11-14(13)2)12-22-18(26)16-17(25)19(27)24-7-10-29-21(20(24)23-16)5-8-28-9-6-21/h3-4,11,25H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyLZCIGLHLXUMOAT-UHFFFAOYSA-N
XLogP1.53
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide with MolForge

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Related Compounds

3-hydroxy-9,9-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717556
N-[[2-[2-(4-acetylpiperazin-1-yl)ethyl]-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 143465873
2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
CID 54681971
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
3-hydroxy-9,9-dimethyl-N-[(3-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717539
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910
[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
CID 69206755
N-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717561
N-[[4-fluoro-2-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877956
3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 143464523
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
CID 54681926

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (CID 54713258) is N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?
The InChIKey is LZCIGLHLXUMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-3-4-15(11-14(13)2)12-22-18(26)16-17(25)19(27)24-7-10-29-21(20(24)23-16)5-8-28-9-6-21/h3-4,11,25H,5-10,12H2,1-2H3,(H,22,26).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is sourced from PubChem (CID 54713258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).