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

C14H22N4O — CID 112638761

IUPAC4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1ccnc(N2CC3CNCC3C2C)n1
InChIInChI=1S/C14H22N4O/c1-3-6-19-13-4-5-16-14(17-13)18-9-11-7-15-8-12(11)10(18)2/h4-5,10-12,15H,3,6-9H2,1-2H3
InChIKeyRNRXZIQJLNBAIO-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.31
Rot. Bonds4

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

4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 112638761) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID112638761
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1ccnc(N2CC3CNCC3C2C)n1
InChIInChI=1S/C14H22N4O/c1-3-6-19-13-4-5-16-14(17-13)18-9-11-7-15-8-12(11)10(18)2/h4-5,10-12,15H,3,6-9H2,1-2H3
InChIKeyRNRXZIQJLNBAIO-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 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 112638761) is 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCOc1ccnc(N2CC3CNCC3C2C)n1.
What is the InChIKey of 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RNRXZIQJLNBAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-6-19-13-4-5-16-14(17-13)18-9-11-7-15-8-12(11)10(18)2/h4-5,10-12,15H,3,6-9H2,1-2H3.
What are the key properties of 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(4-propoxypyrimidin-2-yl)-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 4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 112638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).