4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile

C19H20N6S2 — CID 135387944

IUPAC4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile
SMILESCCCCSCSc1nc(-c2cccnc2)nc(-c2cn(C)cn2)c1C#N
InChIInChI=1S/C19H20N6S2/c1-3-4-8-26-13-27-19-15(9-20)17(16-11-25(2)12-22-16)23-18(24-19)14-6-5-7-21-10-14/h5-7,10-12H,3-4,8,13H2,1-2H3
InChIKeyBRFWAVJRXFRQRO-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.39
Rot. Bonds8

About 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile

4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile (PubChem CID 135387944) has the molecular formula C19H20N6S2 and a molecular weight of 396.55 g/mol. Its IUPAC name is 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile
PubChem CID135387944
Molecular FormulaC19H20N6S2
Molecular Weight396.55 g/mol
Exact Mass396.12
IUPAC Name4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile
SMILESCCCCSCSc1nc(-c2cccnc2)nc(-c2cn(C)cn2)c1C#N
InChIInChI=1S/C19H20N6S2/c1-3-4-8-26-13-27-19-15(9-20)17(16-11-25(2)12-22-16)23-18(24-19)14-6-5-7-21-10-14/h5-7,10-12H,3-4,8,13H2,1-2H3
InChIKeyBRFWAVJRXFRQRO-UHFFFAOYSA-N
XLogP4.39
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile
CID 135387060
2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624319
4-chloro-6-(3-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile
CID 135388053
3-(1-butylimidazol-4-yl)pyridine
CID 58668046
6-butylsulfanyl-4-(3-methylimidazol-4-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
CID 142485827
7-amino-5-(butylamino)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 170452769
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 18507672
2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624238
4,6-bis(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylpyrimidine
CID 102345540
N-butyl-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 59340680
6-butyl-5-[2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151635
2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 163557007

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile (CID 135387944) is 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile is CCCCSCSc1nc(-c2cccnc2)nc(-c2cn(C)cn2)c1C#N.
What is the InChIKey of 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is BRFWAVJRXFRQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S2/c1-3-4-8-26-13-27-19-15(9-20)17(16-11-25(2)12-22-16)23-18(24-19)14-6-5-7-21-10-14/h5-7,10-12H,3-4,8,13H2,1-2H3.
What are the key properties of 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile?
4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 396.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethylsulfanyl)-6-(1-methylimidazol-4-yl)-2-pyridin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135387944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).