2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile

C12H11N5S — CID 62302645

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2nc(N)cc(N)n2)c1
InChIInChI=1S/C12H11N5S/c1-7-2-3-8(6-13)9(4-7)18-12-16-10(14)5-11(15)17-12/h2-5H,1H3,(H4,14,15,16,17)
InChIKeyCEIMZTTXQDLBCQ-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.97
Rot. Bonds2

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile (PubChem CID 62302645) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
PubChem CID62302645
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2nc(N)cc(N)n2)c1
InChIInChI=1S/C12H11N5S/c1-7-2-3-8(6-13)9(4-7)18-12-16-10(14)5-11(15)17-12/h2-5H,1H3,(H4,14,15,16,17)
InChIKeyCEIMZTTXQDLBCQ-UHFFFAOYSA-N
XLogP1.97
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840
2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 104717549
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile
CID 107780074
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile (CID 62302645) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile is Cc1ccc(C#N)c(Sc2nc(N)cc(N)n2)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The InChIKey is CEIMZTTXQDLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-7-2-3-8(6-13)9(4-7)18-12-16-10(14)5-11(15)17-12/h2-5H,1H3,(H4,14,15,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile is sourced from PubChem (CID 62302645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).