(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C15H18N4OS — CID 97377520

IUPAC(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12/h1-4,7,11,13-14H,5-6,8-10H2/t13-,14+/m1/s1
InChIKeyIYDGHQSWSUXYQS-KGLIPLIRSA-N
MW302.40 g/mol
LogP1.63
Rot. Bonds3

About (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377520) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377520
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12/h1-4,7,11,13-14H,5-6,8-10H2/t13-,14+/m1/s1
InChIKeyIYDGHQSWSUXYQS-KGLIPLIRSA-N
XLogP1.63
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377520) is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is IYDGHQSWSUXYQS-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12/h1-4,7,11,13-14H,5-6,8-10H2/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 302.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).