2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile

C18H18N4O — CID 56741221

IUPAC2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C18H18N4O/c1-12(2)7-17-20-9-14-10-22(11-16(14)21-17)18(23)15-6-4-3-5-13(15)8-19/h3-6,9,12H,7,10-11H2,1-2H3
InChIKeyRDIWZFGQXZFCIN-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.70
Rot. Bonds3

About 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile

2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile (PubChem CID 56741221) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
PubChem CID56741221
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C18H18N4O/c1-12(2)7-17-20-9-14-10-22(11-16(14)21-17)18(23)15-6-4-3-5-13(15)8-19/h3-6,9,12H,7,10-11H2,1-2H3
InChIKeyRDIWZFGQXZFCIN-UHFFFAOYSA-N
XLogP2.70
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethoxyphenyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753877
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753171
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511
(5-chloro-2-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56742347
(1-cyclopropylpyrrol-2-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 118793271
(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56741818
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56759492
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-phenylphenyl)methanone
CID 56743916
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56749440
1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 118765571
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
CID 56744083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile?
The IUPAC name of 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile (CID 56741221) is 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile.
What is the SMILES notation for 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile?
The canonical SMILES for 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile is CC(C)Cc1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2.
What is the InChIKey of 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile?
The InChIKey is RDIWZFGQXZFCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12(2)7-17-20-9-14-10-22(11-16(14)21-17)18(23)15-6-4-3-5-13(15)8-19/h3-6,9,12H,7,10-11H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile?
2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile is sourced from PubChem (CID 56741221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).