6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one

C19H30N6O6S2 — CID 177232902

IUPAC6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N([C@H]2CCN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C19H30N6O6S2/c1-19(2)17(26)25(14-7-10-24(12-14)33(4,29)30)16-15(31-19)11-20-18(22-16)21-13-5-8-23(9-6-13)32(3,27)28/h11,13-14H,5-10,12H2,1-4H3,(H,20,21,22)/t14-/m0/s1
InChIKeyWQIQWKYVCILTFR-AWEZNQCLSA-N
MW502.62 g/mol
LogP-0.15
Rot. Bonds5

About 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one

6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 177232902) has the molecular formula C19H30N6O6S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID177232902
Molecular FormulaC19H30N6O6S2
Molecular Weight502.62 g/mol
Exact Mass502.17
IUPAC Name6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N([C@H]2CCN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C19H30N6O6S2/c1-19(2)17(26)25(14-7-10-24(12-14)33(4,29)30)16-15(31-19)11-20-18(22-16)21-13-5-8-23(9-6-13)32(3,27)28/h11,13-14H,5-10,12H2,1-4H3,(H,20,21,22)/t14-/m0/s1
InChIKeyWQIQWKYVCILTFR-AWEZNQCLSA-N
XLogP-0.15
TPSA142.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one with MolForge

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Related Compounds

8-(1-hydroxy-2-methylpropan-2-yl)-6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232970
6,6-dimethyl-8-(6-methyl-2-pyridinyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232929
8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232954
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
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232864
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907
5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 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) is 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one is CC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N([C@H]2CCN(S(C)(=O)=O)C2)C1=O.
What is the InChIKey of 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is WQIQWKYVCILTFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N6O6S2/c1-19(2)17(26)25(14-7-10-24(12-14)33(4,29)30)16-15(31-19)11-20-18(22-16)21-13-5-8-23(9-6-13)32(3,27)28/h11,13-14H,5-10,12H2,1-4H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one?
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 502.62 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 177232902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).