4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine

C14H15N3S — CID 15078075

IUPAC4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine
SMILESCCS/C(=C/c1ccnc(N)n1)c1ccccc1
InChIInChI=1S/C14H15N3S/c1-2-18-13(11-6-4-3-5-7-11)10-12-8-9-16-14(15)17-12/h3-10H,2H2,1H3,(H2,15,16,17)/b13-10+
InChIKeyXIABGVVLXGLQKX-JLHYYAGUSA-N
MW257.36 g/mol
LogP3.31
Rot. Bonds4

About 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine

4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine (PubChem CID 15078075) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine
PubChem CID15078075
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine
SMILESCCS/C(=C/c1ccnc(N)n1)c1ccccc1
InChIInChI=1S/C14H15N3S/c1-2-18-13(11-6-4-3-5-7-11)10-12-8-9-16-14(15)17-12/h3-10H,2H2,1H3,(H2,15,16,17)/b13-10+
InChIKeyXIABGVVLXGLQKX-JLHYYAGUSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine (CID 15078075) is 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine is CCS/C(=C/c1ccnc(N)n1)c1ccccc1.
What is the InChIKey of 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine?
The InChIKey is XIABGVVLXGLQKX-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-18-13(11-6-4-3-5-7-11)10-12-8-9-16-14(15)17-12/h3-10H,2H2,1H3,(H2,15,16,17)/b13-10+.
What are the key properties of 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine?
4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine has a molecular weight of 257.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-ethylsulfanyl-2-phenylethenyl]pyrimidin-2-amine is sourced from PubChem (CID 15078075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).