4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile

C19H15N5 — CID 112902261

IUPAC4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(N3CCc4ccccc43)n2)cc1
InChIInChI=1S/C19H15N5/c20-13-14-5-7-16(8-6-14)22-19-21-11-9-18(23-19)24-12-10-15-3-1-2-4-17(15)24/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyNBKSXRUNRUKVBP-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.79
Rot. Bonds3

About 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112902261) has the molecular formula C19H15N5 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112902261
Molecular FormulaC19H15N5
Molecular Weight313.36 g/mol
Exact Mass313.13
IUPAC Name4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(N3CCc4ccccc43)n2)cc1
InChIInChI=1S/C19H15N5/c20-13-14-5-7-16(8-6-14)22-19-21-11-9-18(23-19)24-12-10-15-3-1-2-4-17(15)24/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyNBKSXRUNRUKVBP-UHFFFAOYSA-N
XLogP3.79
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(2,3-dihydroindol-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962656
N-[4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902218
4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112927898
N-(4-bromo-3-methylphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902378
4-(2,3-dihydroindol-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 112894122
4-(2,3-dihydroindol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 112883419
N-(5-chloro-2-methylphenyl)-4-(2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 112902192
1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole
CID 22731926
N-(4-cyanophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848698
4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine
CID 137446248
3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877287
4-(2,3-dihydroindol-1-yl)-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
CID 129086093

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile (CID 112902261) is 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(N3CCc4ccccc43)n2)cc1.
What is the InChIKey of 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NBKSXRUNRUKVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5/c20-13-14-5-7-16(8-6-14)22-19-21-11-9-18(23-19)24-12-10-15-3-1-2-4-17(15)24/h1-9,11H,10,12H2,(H,21,22,23).
What are the key properties of 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112902261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).