5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H27N7 — CID 126932492

IUPAC5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1nncc1CN1CC2CN(c3cc(C(C)(C)C)ncn3)CC2C1
InChIInChI=1S/C18H27N7/c1-18(2,3)16-5-17(20-12-19-16)25-9-13-7-24(8-14(13)10-25)11-15-6-21-22-23(15)4/h5-6,12-14H,7-11H2,1-4H3
InChIKeyIAPLGHKLLTZJFF-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.47
Rot. Bonds3

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

5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932492) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932492
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1nncc1CN1CC2CN(c3cc(C(C)(C)C)ncn3)CC2C1
InChIInChI=1S/C18H27N7/c1-18(2,3)16-5-17(20-12-19-16)25-9-13-7-24(8-14(13)10-25)11-15-6-21-22-23(15)4/h5-6,12-14H,7-11H2,1-4H3
InChIKeyIAPLGHKLLTZJFF-UHFFFAOYSA-N
XLogP1.47
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole 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
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
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
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
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
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
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
4-[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5,6-dimethylpyrrolo[3,2-d]pyrimidine
CID 126932605
[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
5-(6-tert-butylpyrimidin-4-yl)-2-[2-(methoxymethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932561

Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 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) is 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cn1nncc1CN1CC2CN(c3cc(C(C)(C)C)ncn3)CC2C1.
What is the InChIKey of 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IAPLGHKLLTZJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-18(2,3)16-5-17(20-12-19-16)25-9-13-7-24(8-14(13)10-25)11-15-6-21-22-23(15)4/h5-6,12-14H,7-11H2,1-4H3.
What are the key properties of 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 341.46 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).