2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

C14H14ClN5 — CID 80841839

IUPAC2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCC(C)c1c(N)ncnc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-5-10(15)4-3-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20)
InChIKeyITPKBAWZCGGSTE-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.45
Rot. Bonds3

About 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80841839) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80841839
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCC(C)c1c(N)ncnc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-5-10(15)4-3-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20)
InChIKeyITPKBAWZCGGSTE-UHFFFAOYSA-N
XLogP3.45
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80840403
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 114049863
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 79918602
5-amino-6-(5-chloro-2-cyanoanilino)pyridine-3-carbonitrile
CID 103468593
2-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841289
4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107604821
4-N-(5-bromo-2-chlorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80825284
5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 82703603
N-(5-chloro-2-fluorophenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80906889
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
4-N-(2-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754772

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80841839) is 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is CC(C)c1c(N)ncnc1Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is ITPKBAWZCGGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-5-10(15)4-3-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80841839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).