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

C18H18N4O — CID 56759610

IUPAC2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C18H18N4O/c1-18(2,3)17-20-9-13-10-22(11-15(13)21-17)16(23)14-7-5-4-6-12(14)8-19/h4-7,9H,10-11H2,1-3H3
InChIKeyLRQDCRCQYGBTLR-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.80
Rot. Bonds1

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

2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile (PubChem CID 56759610) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
PubChem CID56759610
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C18H18N4O/c1-18(2,3)17-20-9-13-10-22(11-15(13)21-17)16(23)14-7-5-4-6-12(14)8-19/h4-7,9H,10-11H2,1-3H3
InChIKeyLRQDCRCQYGBTLR-UHFFFAOYSA-N
XLogP2.80
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
CID 56741221
3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
CID 72875935
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1H-indol-2-yl)methanone
CID 56742883
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,3-dimethylindol-2-yl)methanone
CID 56750793
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56744355
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56746591
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?
The IUPAC name of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile (CID 56759610) is 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile.
What is the SMILES notation for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?
The canonical SMILES for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile is CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccccc1C#N)C2.
What is the InChIKey of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?
The InChIKey is LRQDCRCQYGBTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-18(2,3)17-20-9-13-10-22(11-15(13)21-17)16(23)14-7-5-4-6-12(14)8-19/h4-7,9H,10-11H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile is sourced from PubChem (CID 56759610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).