2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile

C21H17N5O — CID 109335514

IUPAC2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCc3ccccc32)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C21H17N5O/c1-14-12-18(20(27)26-11-10-15-6-3-5-9-19(15)26)25-21(23-14)24-17-8-4-2-7-16(17)13-22/h2-9,12H,10-11H2,1H3,(H,23,24,25)
InChIKeyPYUXKTPWRTVTBN-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.60
Rot. Bonds3

About 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile

2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 109335514) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID109335514
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCc3ccccc32)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C21H17N5O/c1-14-12-18(20(27)26-11-10-15-6-3-5-9-19(15)26)25-21(23-14)24-17-8-4-2-7-16(17)13-22/h2-9,12H,10-11H2,1H3,(H,23,24,25)
InChIKeyPYUXKTPWRTVTBN-UHFFFAOYSA-N
XLogP3.60
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109335464
methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335497
3,4-dihydro-2H-quinolin-1-yl-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335577
3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 109335602
2,3-dihydroindol-1-yl-[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335480
2-(2-cyanoanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338178
2,3-dihydroindol-1-yl-[6-methyl-2-(pentylamino)pyrimidin-4-yl]methanone
CID 109333320
[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109335606
2-[[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109219683
3,4-dihydro-2H-quinolin-1-yl-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109335576
N-(2-cyanophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991226
2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-pyridinyl]amino]benzonitrile
CID 109176532

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 109335514) is 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(C(=O)N2CCc3ccccc32)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PYUXKTPWRTVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-14-12-18(20(27)26-11-10-15-6-3-5-9-19(15)26)25-21(23-14)24-17-8-4-2-7-16(17)13-22/h2-9,12H,10-11H2,1H3,(H,23,24,25).
What are the key properties of 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 355.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109335514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).