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

C12H18N4O — CID 113357064

IUPAC(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCOc1ccnc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H18N4O/c1-2-17-11-3-5-14-12(15-11)16-6-4-9-7-13-8-10(9)16/h3,5,9-10,13H,2,4,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyWJHLPPHAJKPFDQ-VHSXEESVSA-N
MW234.30 g/mol
LogP0.67
Rot. Bonds3

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

(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 113357064) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID113357064
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCOc1ccnc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H18N4O/c1-2-17-11-3-5-14-12(15-11)16-6-4-9-7-13-8-10(9)16/h3,5,9-10,13H,2,4,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyWJHLPPHAJKPFDQ-VHSXEESVSA-N
XLogP0.67
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-(4-ethoxypyrimidin-2-yl)-N-ethylpiperazine-2-carboxamide
CID 115975420
[1-(4-ethoxypyrimidin-2-yl)piperidin-2-yl]methanamine
CID 112638544
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
1-[1-(4-ethoxypyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 112638856
1-(4-ethoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 112635932
4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 112638761
4-ethoxy-2-(3-piperazin-1-ylazetidin-1-yl)pyrimidine
CID 112638748
N-(azetidin-3-yl)-4-ethoxypyrimidin-2-amine
CID 112638736
(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 63589001
N-[[1-(4-ethoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]cyclopropanamine
CID 112639097
(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 154908067
(3aS,6aS)-1-(3-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 62254960

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 113357064) is (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCOc1ccnc(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is WJHLPPHAJKPFDQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-17-11-3-5-14-12(15-11)16-6-4-9-7-13-8-10(9)16/h3,5,9-10,13H,2,4,6-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 234.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 113357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).