4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C20H18N4OS — CID 7718759

IUPAC4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1
InChIInChI=1S/C20H18N4OS/c1-13-7-9-14(10-8-13)18-17(12-21)19(24-20(23-18)26-3)22-15-5-4-6-16(11-15)25-2/h4-11H,1-3H3,(H,22,23,24)
InChIKeyOHXWGFFYHALXMU-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.80
Rot. Bonds5

About 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 7718759) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID7718759
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1
InChIInChI=1S/C20H18N4OS/c1-13-7-9-14(10-8-13)18-17(12-21)19(24-20(23-18)26-3)22-15-5-4-6-16(11-15)25-2/h4-11H,1-3H3,(H,22,23,24)
InChIKeyOHXWGFFYHALXMU-UHFFFAOYSA-N
XLogP4.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 7718759) is 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is COc1cccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1.
What is the InChIKey of 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OHXWGFFYHALXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-7-9-14(10-8-13)18-17(12-21)19(24-20(23-18)26-3)22-15-5-4-6-16(11-15)25-2/h4-11H,1-3H3,(H,22,23,24).
What are the key properties of 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 362.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 7718759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).