4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile

C17H14N4S — CID 43055689

IUPAC4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(C2CC2)nc(SCc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C17H14N4S/c1-11-15(9-19)17(21-16(20-11)14-5-6-14)22-10-13-4-2-3-12(7-13)8-18/h2-4,7,14H,5-6,10H2,1H3
InChIKeyJKZJPOXZXIIZMP-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.70
Rot. Bonds4

About 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile

4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile (PubChem CID 43055689) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
PubChem CID43055689
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(C2CC2)nc(SCc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C17H14N4S/c1-11-15(9-19)17(21-16(20-11)14-5-6-14)22-10-13-4-2-3-12(7-13)8-18/h2-4,7,14H,5-6,10H2,1H3
InChIKeyJKZJPOXZXIIZMP-UHFFFAOYSA-N
XLogP3.70
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 33229043
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 691792
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
CID 136924180
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 88983227
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile (CID 43055689) is 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile is Cc1nc(C2CC2)nc(SCc2cccc(C#N)c2)c1C#N.
What is the InChIKey of 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile?
The InChIKey is JKZJPOXZXIIZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-11-15(9-19)17(21-16(20-11)14-5-6-14)22-10-13-4-2-3-12(7-13)8-18/h2-4,7,14H,5-6,10H2,1H3.
What are the key properties of 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile?
4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 43055689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).