2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H22N6O — CID 126931777

IUPAC2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1nccc(CN2CC3CN(c4cc(C)ncn4)CC3C2)n1
InChIInChI=1S/C17H22N6O/c1-12-5-16(20-11-19-12)23-8-13-6-22(7-14(13)9-23)10-15-3-4-18-17(21-15)24-2/h3-5,11,13-14H,6-10H2,1-2H3
InChIKeyKMEIYTFHPKKXFC-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.15
Rot. Bonds4

About 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126931777) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126931777
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1nccc(CN2CC3CN(c4cc(C)ncn4)CC3C2)n1
InChIInChI=1S/C17H22N6O/c1-12-5-16(20-11-19-12)23-8-13-6-22(7-14(13)9-23)10-15-3-4-18-17(21-15)24-2/h3-5,11,13-14H,6-10H2,1-2H3
InChIKeyKMEIYTFHPKKXFC-UHFFFAOYSA-N
XLogP1.15
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126931777) is 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1nccc(CN2CC3CN(c4cc(C)ncn4)CC3C2)n1.
What is the InChIKey of 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KMEIYTFHPKKXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-5-16(20-11-19-12)23-8-13-6-22(7-14(13)9-23)10-15-3-4-18-17(21-15)24-2/h3-5,11,13-14H,6-10H2,1-2H3.
What are the key properties of 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 326.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126931777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).