6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine

C20H18ClN3S — CID 3802142

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H18ClN3S/c1-2-12-22-19-13-17(14-25-18-10-8-16(21)9-11-18)23-20(24-19)15-6-4-3-5-7-15/h2-11,13H,1,12,14H2,(H,22,23,24)
InChIKeyDEBHPCFNFIWMDG-UHFFFAOYSA-N
MW367.91 g/mol
LogP5.69
Rot. Bonds7

About 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine

6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine (PubChem CID 3802142) has the molecular formula C20H18ClN3S and a molecular weight of 367.91 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine
PubChem CID3802142
Molecular FormulaC20H18ClN3S
Molecular Weight367.91 g/mol
Exact Mass367.09
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H18ClN3S/c1-2-12-22-19-13-17(14-25-18-10-8-16(21)9-11-18)23-20(24-19)15-6-4-3-5-7-15/h2-11,13H,1,12,14H2,(H,22,23,24)
InChIKeyDEBHPCFNFIWMDG-UHFFFAOYSA-N
XLogP5.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine (CID 3802142) is 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine is C=CCNc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine?
The InChIKey is DEBHPCFNFIWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3S/c1-2-12-22-19-13-17(14-25-18-10-8-16(21)9-11-18)23-20(24-19)15-6-4-3-5-7-15/h2-11,13H,1,12,14H2,(H,22,23,24).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine?
6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 367.91 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 3802142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).