2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine

C13H16ClN3 — CID 155572677

IUPAC2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine
SMILESC=C/C=C(\C=C)C(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C13H16ClN3/c1-5-7-11(6-2)10(4)16-12-9(3)8-15-13(14)17-12/h5-8,10H,1-2H2,3-4H3,(H,15,16,17)/b11-7+
InChIKeyPJFKOEAAGPSRRH-YRNVUSSQSA-N
MW249.74 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine

2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine (PubChem CID 155572677) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine
PubChem CID155572677
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine
SMILESC=C/C=C(\C=C)C(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C13H16ClN3/c1-5-7-11(6-2)10(4)16-12-9(3)8-15-13(14)17-12/h5-8,10H,1-2H2,3-4H3,(H,15,16,17)/b11-7+
InChIKeyPJFKOEAAGPSRRH-YRNVUSSQSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine (CID 155572677) is 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine is C=C/C=C(\C=C)C(C)Nc1nc(Cl)ncc1C.
What is the InChIKey of 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine?
The InChIKey is PJFKOEAAGPSRRH-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-5-7-11(6-2)10(4)16-12-9(3)8-15-13(14)17-12/h5-8,10H,1-2H2,3-4H3,(H,15,16,17)/b11-7+.
What are the key properties of 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine?
2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine has a molecular weight of 249.74 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 155572677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).