4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

C21H16N4OS — CID 118713036

IUPAC4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C21H16N4OS/c1-3-13-27-21-24-19(15-7-5-4-6-8-15)18(14-22)20(25-21)23-16-9-11-17(26-2)12-10-16/h1,4-12H,13H2,2H3,(H,23,24,25)
InChIKeyHTRPETKDRLOKPI-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.49
Rot. Bonds6

About 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 118713036) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID118713036
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C21H16N4OS/c1-3-13-27-21-24-19(15-7-5-4-6-8-15)18(14-22)20(25-21)23-16-9-11-17(26-2)12-10-16/h1,4-12H,13H2,2H3,(H,23,24,25)
InChIKeyHTRPETKDRLOKPI-UHFFFAOYSA-N
XLogP4.49
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 118713036) is 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is HTRPETKDRLOKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-3-13-27-21-24-19(15-7-5-4-6-8-15)18(14-22)20(25-21)23-16-9-11-17(26-2)12-10-16/h1,4-12H,13H2,2H3,(H,23,24,25).
What are the key properties of 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118713036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).