6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine

C13H12ClN3S — CID 6475107

IUPAC6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine
SMILESNc1cc(Cl)nc(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12ClN3S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+
InChIKeyYGSYQZYLTRZBAS-QPJJXVBHSA-N
MW277.78 g/mol
LogP3.52
Rot. Bonds4

About 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine

6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine (PubChem CID 6475107) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine
PubChem CID6475107
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine
SMILESNc1cc(Cl)nc(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12ClN3S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+
InChIKeyYGSYQZYLTRZBAS-QPJJXVBHSA-N
XLogP3.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine (CID 6475107) is 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine is Nc1cc(Cl)nc(SC/C=C/c2ccccc2)n1.
What is the InChIKey of 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine?
The InChIKey is YGSYQZYLTRZBAS-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+.
What are the key properties of 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine?
6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine has a molecular weight of 277.78 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 6475107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).