(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride

C10H14Cl2N4 — CID 154908067

IUPAC(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
SMILESCl.Clc1cnc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C10H13ClN4.ClH/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15;/h4-5,7,9,12H,1-3,6H2;1H/t7-,9+;/m0./s1
InChIKeyBHTFTHRAAAYCAA-DKXTVVGFSA-N
MW261.16 g/mol
LogP1.35
Rot. Bonds1

About (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride

(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride (PubChem CID 154908067) has the molecular formula C10H14Cl2N4 and a molecular weight of 261.16 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
PubChem CID154908067
Molecular FormulaC10H14Cl2N4
Molecular Weight261.16 g/mol
Exact Mass260.06
IUPAC Name(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
SMILESCl.Clc1cnc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C10H13ClN4.ClH/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15;/h4-5,7,9,12H,1-3,6H2;1H/t7-,9+;/m0./s1
InChIKeyBHTFTHRAAAYCAA-DKXTVVGFSA-N
XLogP1.35
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride (CID 154908067) is (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride is Cl.Clc1cnc(N2CC[C@H]3CNC[C@H]32)nc1.
What is the InChIKey of (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The InChIKey is BHTFTHRAAAYCAA-DKXTVVGFSA-N. The full InChI is InChI=1S/C10H13ClN4.ClH/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15;/h4-5,7,9,12H,1-3,6H2;1H/t7-,9+;/m0./s1.
What are the key properties of (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride?
(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride has a molecular weight of 261.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride is sourced from PubChem (CID 154908067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).