8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one

C20H26N6O3S — CID 177232864

IUPAC8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
SMILES[H]N=S(C)(=O)Nc1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C20H26N6O3S/c1-20(2)18(27)26(15-6-4-5-7-15)17-16(29-20)12-22-19(24-17)23-13-8-10-14(11-9-13)25-30(3,21)28/h8-12,15H,4-7H2,1-3H3,(H2,21,25,28)(H,22,23,24)
InChIKeyRQMHRDQISRQONP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.67
Rot. Bonds5

About 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one

8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 177232864) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID177232864
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
SMILES[H]N=S(C)(=O)Nc1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C20H26N6O3S/c1-20(2)18(27)26(15-6-4-5-7-15)17-16(29-20)12-22-19(24-17)23-13-8-10-14(11-9-13)25-30(3,21)28/h8-12,15H,4-7H2,1-3H3,(H2,21,25,28)(H,22,23,24)
InChIKeyRQMHRDQISRQONP-UHFFFAOYSA-N
XLogP3.67
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
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
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
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
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
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
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297087

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one (CID 177232864) is 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one is [H]N=S(C)(=O)Nc1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc1.
What is the InChIKey of 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is RQMHRDQISRQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-20(2)18(27)26(15-6-4-5-7-15)17-16(29-20)12-22-19(24-17)23-13-8-10-14(11-9-13)25-30(3,21)28/h8-12,15H,4-7H2,1-3H3,(H2,21,25,28)(H,22,23,24).
What are the key properties of 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one?
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 430.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 177232864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).