(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

C13H21N5O3S — CID 124805027

IUPAC(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCc1cnc(N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)nc1
InChIInChI=1S/C13H21N5O3S/c1-10-6-14-13(15-7-10)17-8-11-12(9-17)21-5-4-18(11)22(19,20)16(2)3/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyYAHWJXXXCVWCCW-NWDGAFQWSA-N
MW327.41 g/mol
LogP-0.52
Rot. Bonds3

About (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (PubChem CID 124805027) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
PubChem CID124805027
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCc1cnc(N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)nc1
InChIInChI=1S/C13H21N5O3S/c1-10-6-14-13(15-7-10)17-8-11-12(9-17)21-5-4-18(11)22(19,20)16(2)3/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyYAHWJXXXCVWCCW-NWDGAFQWSA-N
XLogP-0.52
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (CID 124805027) is (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is Cc1cnc(N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)nc1.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The InChIKey is YAHWJXXXCVWCCW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-10-6-14-13(15-7-10)17-8-11-12(9-17)21-5-4-18(11)22(19,20)16(2)3/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
(4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide has a molecular weight of 327.41 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-6-(5-methylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 124805027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).