2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile

C19H17N5O — CID 112904858

IUPAC2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1ccnc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5O/c1-2-25-17-10-6-5-9-16(17)22-18-11-12-21-19(24-18)23-15-8-4-3-7-14(15)13-20/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeySSTZTSHNJRXGCM-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.23
Rot. Bonds6

About 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile

2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112904858) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112904858
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1ccnc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5O/c1-2-25-17-10-6-5-9-16(17)22-18-11-12-21-19(24-18)23-15-8-4-3-7-14(15)13-20/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeySSTZTSHNJRXGCM-UHFFFAOYSA-N
XLogP4.23
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
4-N-(2-ethoxyphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112904843
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
2-N-(2-ethoxyphenyl)-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904866
2-N-(2,5-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112902522
2-N-(2-ethoxyphenyl)-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112902830
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
4-N-(4-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112903988
2-N-(2-ethoxyphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112904858) is 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile is CCOc1ccccc1Nc1ccnc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SSTZTSHNJRXGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-2-25-17-10-6-5-9-16(17)22-18-11-12-21-19(24-18)23-15-8-4-3-7-14(15)13-20/h3-12H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112904858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).