3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile

C18H16N4 — CID 130266182

IUPAC3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile
SMILESCC(C)(C)c1nc(-c2cccc(C#N)c2)c2cccnc2n1
InChIInChI=1S/C18H16N4/c1-18(2,3)17-21-15(13-7-4-6-12(10-13)11-19)14-8-5-9-20-16(14)22-17/h4-10H,1-3H3
InChIKeyPTJDIKVKTPIPBS-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.86
Rot. Bonds1

About 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile

3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile (PubChem CID 130266182) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile
PubChem CID130266182
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile
SMILESCC(C)(C)c1nc(-c2cccc(C#N)c2)c2cccnc2n1
InChIInChI=1S/C18H16N4/c1-18(2,3)17-21-15(13-7-4-6-12(10-13)11-19)14-8-5-9-20-16(14)22-17/h4-10H,1-3H3
InChIKeyPTJDIKVKTPIPBS-UHFFFAOYSA-N
XLogP3.86
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methylbutan-2-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
CID 130266481
3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile
CID 138708731
3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
CID 130266264
3-quinolin-8-ylbenzonitrile
CID 4189045
4-(2-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile
CID 138708647
1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
CID 70346082
ethane;2-methyl-4-phenylpyrido[2,3-d]pyrimidine
CID 142519146
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
2-chloro-4-(3-phenylphenyl)pyrido[2,3-d]pyrimidine
CID 118874953
3-(6-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile
CID 123414151
3-(2-cyclopropyl-3-pyridinyl)benzonitrile
CID 22317919
2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 134285543

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile (CID 130266182) is 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile is CC(C)(C)c1nc(-c2cccc(C#N)c2)c2cccnc2n1.
What is the InChIKey of 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile?
The InChIKey is PTJDIKVKTPIPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-18(2,3)17-21-15(13-7-4-6-12(10-13)11-19)14-8-5-9-20-16(14)22-17/h4-10H,1-3H3.
What are the key properties of 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile?
3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrido[2,3-d]pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 130266182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).