2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C20H17N5O — CID 112931390

IUPAC2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C20H17N5O/c1-13-10-19(23-17-8-5-7-15(11-17)14(2)26)25-20(22-13)24-18-9-4-3-6-16(18)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyPWIKGDFOAPZBJI-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.35
Rot. Bonds5

About 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112931390) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112931390
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C20H17N5O/c1-13-10-19(23-17-8-5-7-15(11-17)14(2)26)25-20(22-13)24-18-9-4-3-6-16(18)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyPWIKGDFOAPZBJI-UHFFFAOYSA-N
XLogP4.35
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194394
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
N-[4-[[4-(2-cyanoanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112931566
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112931390) is 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is CC(=O)c1cccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)c1.
What is the InChIKey of 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PWIKGDFOAPZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-13-10-19(23-17-8-5-7-15(11-17)14(2)26)25-20(22-13)24-18-9-4-3-6-16(18)12-21/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112931390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).