3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

C11H8ClN5S — CID 63086721

IUPAC3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1
InChIInChI=1S/C11H8ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,(H4,14,15,16,17)
InChIKeyZHFJQGFHFWZXAR-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.32
Rot. Bonds2

About 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 63086721) has the molecular formula C11H8ClN5S and a molecular weight of 277.74 g/mol. Its IUPAC name is 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID63086721
Molecular FormulaC11H8ClN5S
Molecular Weight277.74 g/mol
Exact Mass277.02
IUPAC Name3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1
InChIInChI=1S/C11H8ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,(H4,14,15,16,17)
InChIKeyZHFJQGFHFWZXAR-UHFFFAOYSA-N
XLogP2.32
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
CID 81160433
2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
CID 81160707
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840
3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
CID 63943982
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 55219157
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63089221
2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 104717549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (CID 63086721) is 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is N#Cc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is ZHFJQGFHFWZXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,(H4,14,15,16,17).
What are the key properties of 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 277.74 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 63086721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).