3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile

C11H8ClN5 — CID 80851663

IUPAC3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2ccnc(N)n2)c1
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)5-9(8)16-10-3-4-15-11(14)17-10/h1-5H,(H3,14,15,16,17)
InChIKeyZNAUHKMUSCVMTR-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.33
Rot. Bonds2

About 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile

3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80851663) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80851663
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2ccnc(N)n2)c1
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)5-9(8)16-10-3-4-15-11(14)17-10/h1-5H,(H3,14,15,16,17)
InChIKeyZNAUHKMUSCVMTR-UHFFFAOYSA-N
XLogP2.33
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-chloro-5-fluorophenyl)pyrimidine-2,4-diamine
CID 107531781
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80926363
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-N-(2,5-dichloro-4-methylphenyl)pyrimidine-2,4-diamine
CID 104728696
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80947200
4-N-(2-bromo-3-chlorophenyl)pyrimidine-2,4-diamine
CID 103481957

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80851663) is 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(Nc2ccnc(N)n2)c1.
What is the InChIKey of 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is ZNAUHKMUSCVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)5-9(8)16-10-3-4-15-11(14)17-10/h1-5H,(H3,14,15,16,17).
What are the key properties of 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80851663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).