4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile

C26H22N4S — CID 2767509

IUPAC4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H22N4S/c1-19-12-14-22(15-13-19)24-23(16-27)25(28-17-20-8-4-2-5-9-20)30-26(29-24)31-18-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3,(H,28,29,30)
InChIKeyVZKDOYOKLVCJIV-UHFFFAOYSA-N
MW422.56 g/mol
LogP6.23
Rot. Bonds7

About 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile

4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 2767509) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID2767509
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H22N4S/c1-19-12-14-22(15-13-19)24-23(16-27)25(28-17-20-8-4-2-5-9-20)30-26(29-24)31-18-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3,(H,28,29,30)
InChIKeyVZKDOYOKLVCJIV-UHFFFAOYSA-N
XLogP6.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 122188832
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 16751205
2-amino-4-(benzylamino)-6-(3-methylfuran-2-yl)pyrimidine-5-carbonitrile
CID 18507576
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 162640165
4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 166631857
[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
CID 162639331
2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
CID 9123224

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile (CID 2767509) is 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is VZKDOYOKLVCJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-19-12-14-22(15-13-19)24-23(16-27)25(28-17-20-8-4-2-5-9-20)30-26(29-24)31-18-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3,(H,28,29,30).
What are the key properties of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile?
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).