1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C14H18N6O — CID 56744141

IUPAC1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2
InChIInChI=1S/C14H18N6O/c1-3-13-16-4-11-6-19(7-12(11)18-13)14(21)10(2)5-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3
InChIKeyMEMAQKZNEHQJRH-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.81
Rot. Bonds4

About 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56744141) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56744141
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2
InChIInChI=1S/C14H18N6O/c1-3-13-16-4-11-6-19(7-12(11)18-13)14(21)10(2)5-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3
InChIKeyMEMAQKZNEHQJRH-UHFFFAOYSA-N
XLogP0.81
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 56744141) is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is CCc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2.
What is the InChIKey of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MEMAQKZNEHQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-13-16-4-11-6-19(7-12(11)18-13)14(21)10(2)5-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3.
What are the key properties of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 286.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56744141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).