2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C20H28N6 — CID 126932181

IUPAC2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)c1cc(N2CC3CN(Cc4cncn4C4CC4)CC3C2)ncn1
InChIInChI=1S/C20H28N6/c1-14(2)19-5-20(23-12-22-19)25-9-15-7-24(8-16(15)10-25)11-18-6-21-13-26(18)17-3-4-17/h5-6,12-17H,3-4,7-11H2,1-2H3
InChIKeyZHKHCMZXCXXCGI-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.70
Rot. Bonds5

About 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932181) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932181
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)c1cc(N2CC3CN(Cc4cncn4C4CC4)CC3C2)ncn1
InChIInChI=1S/C20H28N6/c1-14(2)19-5-20(23-12-22-19)25-9-15-7-24(8-16(15)10-25)11-18-6-21-13-26(18)17-3-4-17/h5-6,12-17H,3-4,7-11H2,1-2H3
InChIKeyZHKHCMZXCXXCGI-UHFFFAOYSA-N
XLogP2.70
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932181) is 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)c1cc(N2CC3CN(Cc4cncn4C4CC4)CC3C2)ncn1.
What is the InChIKey of 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ZHKHCMZXCXXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-14(2)19-5-20(23-12-22-19)25-9-15-7-24(8-16(15)10-25)11-18-6-21-13-26(18)17-3-4-17/h5-6,12-17H,3-4,7-11H2,1-2H3.
What are the key properties of 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 352.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).