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

C22H19N5O — CID 109335602

IUPAC3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCCc3ccccc32)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H19N5O/c1-15-12-19(21(28)27-11-5-8-17-7-2-3-10-20(17)27)26-22(24-15)25-18-9-4-6-16(13-18)14-23/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,25,26)
InChIKeyIHEYEYQXFFNZIJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.99
Rot. Bonds3

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

3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 109335602) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID109335602
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCCc3ccccc32)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H19N5O/c1-15-12-19(21(28)27-11-5-8-17-7-2-3-10-20(17)27)26-22(24-15)25-18-9-4-6-16(13-18)14-23/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,25,26)
InChIKeyIHEYEYQXFFNZIJ-UHFFFAOYSA-N
XLogP3.99
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109314533
[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109335606
3,4-dihydro-2H-quinolin-1-yl-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109335576
2,3-dihydroindol-1-yl-[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335480
3,4-dihydro-2H-quinolin-1-yl-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335577
2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 109335514
3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109324521
3,4-dihydro-2H-quinolin-1-yl-[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
CID 109328663
[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109335464
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617
N-(3-chloro-2-methylphenyl)-2-(3-cyanoanilino)-6-methylpyrimidine-4-carboxamide
CID 109337220
3,4-dihydro-2H-quinolin-1-yl-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322335

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 109335602) is 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(C(=O)N2CCCc3ccccc32)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IHEYEYQXFFNZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-15-12-19(21(28)27-11-5-8-17-7-2-3-10-20(17)27)26-22(24-15)25-18-9-4-6-16(13-18)14-23/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,25,26).
What are the key properties of 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109335602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).