4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

C15H16ClN5 — CID 80826124

IUPAC4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(C)c(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C15H16ClN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-7-12(16)5-4-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyCNHQIJWETCYJOJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.88
Rot. Bonds5

About 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80826124) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80826124
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(C)c(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C15H16ClN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-7-12(16)5-4-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyCNHQIJWETCYJOJ-UHFFFAOYSA-N
XLogP3.88
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801746
5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82683222
4-N-(2-fluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80754909
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80759449
4-N-(2,5-difluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 103587864
4-N-(2-fluoro-5-methoxyphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80838232
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
4-N-(5-chloro-2-methoxyphenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80737026
5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 104728637
4-N-(5-bromo-2-methylphenyl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 80788732

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80826124) is 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is CCCNc1ncc(C)c(Nc2cc(Cl)ccc2C#N)n1.
What is the InChIKey of 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CNHQIJWETCYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-7-12(16)5-4-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 301.78 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80826124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).