4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

C17H19N3S2 — CID 2819208

IUPAC4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(SC)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19N3S2/c1-17(2,3)12-8-6-11(7-9-12)14-13(10-18)15(21-4)20-16(19-14)22-5/h6-9H,1-5H3
InChIKeyMMFGRAWXNAMOJH-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.76
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 2819208) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID2819208
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Name4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(SC)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19N3S2/c1-17(2,3)12-8-6-11(7-9-12)14-13(10-18)15(21-4)20-16(19-14)22-5/h6-9H,1-5H3
InChIKeyMMFGRAWXNAMOJH-UHFFFAOYSA-N
XLogP4.76
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
CID 20997565
2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
CID 11053865
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 1475537
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile
CID 66676027
2-amino-4-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 5159861
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
CID 135156152
2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
CID 159089676
4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 2746989
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (CID 2819208) is 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is CSc1nc(SC)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is MMFGRAWXNAMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-17(2,3)12-8-6-11(7-9-12)14-13(10-18)15(21-4)20-16(19-14)22-5/h6-9H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 329.49 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2819208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).