6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one

C20H28N6O — CID 126932448

IUPAC6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(CN2CC3CN(c4cc(C(C)(C)C)ncn4)CC3C2)cc1=O
InChIInChI=1S/C20H28N6O/c1-20(2,3)17-6-18(22-12-21-17)26-9-14-7-25(8-15(14)10-26)11-16-5-19(27)24(4)13-23-16/h5-6,12-15H,7-11H2,1-4H3
InChIKeyAOBQMDHPNBWPIU-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.44
Rot. Bonds3

About 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one

6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one (PubChem CID 126932448) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
PubChem CID126932448
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(CN2CC3CN(c4cc(C(C)(C)C)ncn4)CC3C2)cc1=O
InChIInChI=1S/C20H28N6O/c1-20(2,3)17-6-18(22-12-21-17)26-9-14-7-25(8-15(14)10-26)11-16-5-19(27)24(4)13-23-16/h5-6,12-15H,7-11H2,1-4H3
InChIKeyAOBQMDHPNBWPIU-UHFFFAOYSA-N
XLogP1.44
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one with MolForge

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Related Compounds

5-(6-tert-butylpyrimidin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932493
2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932591
5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932492
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126932438
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126932481
5-(6-cyclopropylpyrimidin-4-yl)-2-[(1-methylimidazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932785
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126932529
6-[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methylpyridazin-3-one
CID 126932283
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126932495
6-[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,5-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 126932599
[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 126932331
[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 126932330

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one (CID 126932448) is 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one is Cn1cnc(CN2CC3CN(c4cc(C(C)(C)C)ncn4)CC3C2)cc1=O.
What is the InChIKey of 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one?
The InChIKey is AOBQMDHPNBWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-20(2,3)17-6-18(22-12-21-17)26-9-14-7-25(8-15(14)10-26)11-16-5-19(27)24(4)13-23-16/h5-6,12-15H,7-11H2,1-4H3.
What are the key properties of 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one?
6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one has a molecular weight of 368.49 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 126932448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).