4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide

C21H27N5O4S — CID 177232907

IUPAC4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C21H27N5O4S/c1-21(2)19(27)26(15-7-5-6-8-15)18-17(30-21)13-22-20(24-18)23-14-9-11-16(12-10-14)31(28,29)25(3)4/h9-13,15H,5-8H2,1-4H3,(H,22,23,24)
InChIKeyNYUXLPTWLBOIHQ-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.92
Rot. Bonds5

About 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide

4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 177232907) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID177232907
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C21H27N5O4S/c1-21(2)19(27)26(15-7-5-6-8-15)18-17(30-21)13-22-20(24-18)23-14-9-11-16(12-10-14)31(28,29)25(3)4/h9-13,15H,5-8H2,1-4H3,(H,22,23,24)
InChIKeyNYUXLPTWLBOIHQ-UHFFFAOYSA-N
XLogP2.92
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232864
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide
CID 177232871
8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232776
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58154158
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
8-cyclopentyl-6,6-dimethyl-2-(4-piperidin-1-yl-2-propan-2-yloxyanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 174297289
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297256
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854

Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide (CID 177232907) is 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1.
What is the InChIKey of 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NYUXLPTWLBOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-21(2)19(27)26(15-7-5-6-8-15)18-17(30-21)13-22-20(24-18)23-14-9-11-16(12-10-14)31(28,29)25(3)4/h9-13,15H,5-8H2,1-4H3,(H,22,23,24).
What are the key properties of 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 177232907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).