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

C15H18N4S — CID 98821197

IUPAC(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccs2)nc1
InChIInChI=1S/C15H18N4S/c1-3-12(20-10-1)11-18-8-4-14-13(18)5-9-19(14)15-16-6-2-7-17-15/h1-3,6-7,10,13-14H,4-5,8-9,11H2/t13-,14+/m1/s1
InChIKeyZKVLEMFNCKCHIK-KGLIPLIRSA-N
MW286.40 g/mol
LogP2.39
Rot. Bonds3

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

(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 98821197) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID98821197
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccs2)nc1
InChIInChI=1S/C15H18N4S/c1-3-12(20-10-1)11-18-8-4-14-13(18)5-9-19(14)15-16-6-2-7-17-15/h1-3,6-7,10,13-14H,4-5,8-9,11H2/t13-,14+/m1/s1
InChIKeyZKVLEMFNCKCHIK-KGLIPLIRSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124814237
(3aS,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386512
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124810132
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171696916
(2S,3aR,6aR)-N-(pyrimidin-2-ylmethyl)-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781535
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
2-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 83686000
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
2-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339333

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 98821197) is (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccs2)nc1.
What is the InChIKey of (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is ZKVLEMFNCKCHIK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-12(20-10-1)11-18-8-4-14-13(18)5-9-19(14)15-16-6-2-7-17-15/h1-3,6-7,10,13-14H,4-5,8-9,11H2/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 286.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 98821197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).