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

C14H22N4O — CID 66320126

IUPAC5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cc(N2CC3CNCC3C2CC)ncn1
InChIInChI=1S/C14H22N4O/c1-3-12-11-7-15-6-10(11)8-18(12)13-5-14(19-4-2)17-9-16-13/h5,9-12,15H,3-4,6-8H2,1-2H3
InChIKeyDHLCCXNIMUFLDD-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.31
Rot. Bonds4

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

5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66320126) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66320126
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cc(N2CC3CNCC3C2CC)ncn1
InChIInChI=1S/C14H22N4O/c1-3-12-11-7-15-6-10(11)8-18(12)13-5-14(19-4-2)17-9-16-13/h5,9-12,15H,3-4,6-8H2,1-2H3
InChIKeyDHLCCXNIMUFLDD-UHFFFAOYSA-N
XLogP1.31
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66320126) is 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCOc1cc(N2CC3CNCC3C2CC)ncn1.
What is the InChIKey of 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DHLCCXNIMUFLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-12-11-7-15-6-10(11)8-18(12)13-5-14(19-4-2)17-9-16-13/h5,9-12,15H,3-4,6-8H2,1-2H3.
What are the key properties of 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 262.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66320126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).