4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile

C13H12ClN5O — CID 107806981

IUPAC4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
SMILESCCOc1ncnc(Nc2ccc(C#N)cc2Cl)c1N
InChIInChI=1S/C13H12ClN5O/c1-2-20-13-11(16)12(17-7-18-13)19-10-4-3-8(6-15)5-9(10)14/h3-5,7H,2,16H2,1H3,(H,17,18,19)
InChIKeyYWMOSQCAYHUQJN-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.73
Rot. Bonds4

About 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile

4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile (PubChem CID 107806981) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
PubChem CID107806981
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
SMILESCCOc1ncnc(Nc2ccc(C#N)cc2Cl)c1N
InChIInChI=1S/C13H12ClN5O/c1-2-20-13-11(16)12(17-7-18-13)19-10-4-3-8(6-15)5-9(10)14/h3-5,7H,2,16H2,1H3,(H,17,18,19)
InChIKeyYWMOSQCAYHUQJN-UHFFFAOYSA-N
XLogP2.73
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
CID 107806999
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
3-chloro-4-[(6-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 53439473
methyl 3-amino-2-(2-chloro-4-cyanoanilino)pyridine-4-carboxylate
CID 107809760
4-N-(4-bromo-2-ethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 81292242
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107655267
4-N-(2,5-difluorophenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152457
4-[(5-amino-6-propoxy-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807065
4-N-(3,4-dimethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 22546283
4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine
CID 107363613

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile (CID 107806981) is 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile is CCOc1ncnc(Nc2ccc(C#N)cc2Cl)c1N.
What is the InChIKey of 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile?
The InChIKey is YWMOSQCAYHUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-2-20-13-11(16)12(17-7-18-13)19-10-4-3-8(6-15)5-9(10)14/h3-5,7H,2,16H2,1H3,(H,17,18,19).
What are the key properties of 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile?
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile has a molecular weight of 289.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 107806981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).