(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H18N4S — CID 97377083

IUPAC(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3CN(Cc4ccsc4)C[C@@H]3C2)nc1
InChIInChI=1S/C15H18N4S/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1-5,11,13-14H,6-10H2/t13-,14-/m1/s1
InChIKeyNODGTYBVIOHWOS-ZIAGYGMSSA-N
MW286.40 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97377083) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97377083
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3CN(Cc4ccsc4)C[C@@H]3C2)nc1
InChIInChI=1S/C15H18N4S/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1-5,11,13-14H,6-10H2/t13-,14-/m1/s1
InChIKeyNODGTYBVIOHWOS-ZIAGYGMSSA-N
XLogP2.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97377083) is (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1cnc(N2C[C@H]3CN(Cc4ccsc4)C[C@@H]3C2)nc1.
What is the InChIKey of (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NODGTYBVIOHWOS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1-5,11,13-14H,6-10H2/t13-,14-/m1/s1.
What are the key properties of (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 286.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).