N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C21H25FN4O6S — CID 54682670

IUPACN-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cc(F)cc(S(=O)(=O)N3CCCC3)c1)c(O)c2=O
InChIInChI=1S/C21H25FN4O6S/c1-21(2)20-24-16(17(27)19(29)26(20)7-8-32-21)18(28)23-12-13-9-14(22)11-15(10-13)33(30,31)25-5-3-4-6-25/h9-11,27H,3-8,12H2,1-2H3,(H,23,28)
InChIKeyFZLOQGCPHATGLI-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.07
Rot. Bonds5

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

N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54682670) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54682670
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC NameN-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cc(F)cc(S(=O)(=O)N3CCCC3)c1)c(O)c2=O
InChIInChI=1S/C21H25FN4O6S/c1-21(2)20-24-16(17(27)19(29)26(20)7-8-32-21)18(28)23-12-13-9-14(22)11-15(10-13)33(30,31)25-5-3-4-6-25/h9-11,27H,3-8,12H2,1-2H3,(H,23,28)
InChIKeyFZLOQGCPHATGLI-UHFFFAOYSA-N
XLogP1.07
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide with MolForge

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Related Compounds

N-[[3-fluoro-5-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)sulfonyl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54682671
N-[(3-fluoro-5-methylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143477955
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
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
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-[(2,3-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717543
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54735109
N-[[3-fluoro-2-(methylamino)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 71028459
3-hydroxy-9,9-dimethyl-N-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54735149
N-[[2-(1,1-dihydroxythiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 69280205
3-hydroxy-9,9-dimethyl-N-[(5-methyl-1-propan-2-ylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54735126
N-[[2-[2-(dimethylamino)-2-oxoethoxy]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717441

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54682670) is N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1cc(F)cc(S(=O)(=O)N3CCCC3)c1)c(O)c2=O.
What is the InChIKey of N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is FZLOQGCPHATGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-21(2)20-24-16(17(27)19(29)26(20)7-8-32-21)18(28)23-12-13-9-14(22)11-15(10-13)33(30,31)25-5-3-4-6-25/h9-11,27H,3-8,12H2,1-2H3,(H,23,28).
What are the key properties of N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54682670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).