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

C12H18N4 — CID 66208651

IUPAC4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ncccn1
InChIInChI=1S/C12H18N4/c1-9-11-6-13-5-10(11)7-16(9)8-12-14-3-2-4-15-12/h2-4,9-11,13H,5-8H2,1H3
InChIKeyJZIVMWDPEDBYQA-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.52
Rot. Bonds2

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

4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208651) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208651
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ncccn1
InChIInChI=1S/C12H18N4/c1-9-11-6-13-5-10(11)7-16(9)8-12-14-3-2-4-15-12/h2-4,9-11,13H,5-8H2,1H3
InChIKeyJZIVMWDPEDBYQA-UHFFFAOYSA-N
XLogP0.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208651) is 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1ncccn1.
What is the InChIKey of 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JZIVMWDPEDBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-9-11-6-13-5-10(11)7-16(9)8-12-14-3-2-4-15-12/h2-4,9-11,13H,5-8H2,1H3.
What are the key properties of 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 218.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).