2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C14H11ClN6S — CID 19136533

IUPAC2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H11ClN6S/c15-10-1-3-11(4-2-10)22-14-12(18)13(19-9-20-14)21(7-5-16)8-6-17/h1-4,9H,7-8,18H2
InChIKeyDUJBFYKAURXVMG-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.72
Rot. Bonds5

About 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 19136533) has the molecular formula C14H11ClN6S and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID19136533
Molecular FormulaC14H11ClN6S
Molecular Weight330.80 g/mol
Exact Mass330.05
IUPAC Name2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H11ClN6S/c15-10-1-3-11(4-2-10)22-14-12(18)13(19-9-20-14)21(7-5-16)8-6-17/h1-4,9H,7-8,18H2
InChIKeyDUJBFYKAURXVMG-UHFFFAOYSA-N
XLogP2.72
TPSA102.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 19141406
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141284
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581
4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19134776
4-(4-chlorophenyl)sulfanyl-6-(2,2-diphenylhydrazinyl)pyrimidin-5-amine
CID 19136570
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 2821439
6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
CID 19136540
6-(4-chlorophenyl)sulfanyl-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19136670
4-(4-chlorophenyl)sulfanyl-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19136685

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 19136533) is 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Sc2ccc(Cl)cc2)c1N.
What is the InChIKey of 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is DUJBFYKAURXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6S/c15-10-1-3-11(4-2-10)22-14-12(18)13(19-9-20-14)21(7-5-16)8-6-17/h1-4,9H,7-8,18H2.
What are the key properties of 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 330.80 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 19136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).