5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine

C15H16ClN3O — CID 80865115

IUPAC5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(OC/C=C/c2ccccc2)n1
InChIInChI=1S/C15H16ClN3O/c1-2-17-15-18-11-13(16)14(19-15)20-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,17,18,19)/b9-6+
InChIKeyBQCGFNUGSVNBTF-RMKNXTFCSA-N
MW289.77 g/mol
LogP3.65
Rot. Bonds6

About 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine

5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine (PubChem CID 80865115) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
PubChem CID80865115
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(OC/C=C/c2ccccc2)n1
InChIInChI=1S/C15H16ClN3O/c1-2-17-15-18-11-13(16)14(19-15)20-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,17,18,19)/b9-6+
InChIKeyBQCGFNUGSVNBTF-RMKNXTFCSA-N
XLogP3.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine (CID 80865115) is 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine is CCNc1ncc(Cl)c(OC/C=C/c2ccccc2)n1.
What is the InChIKey of 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The InChIKey is BQCGFNUGSVNBTF-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-2-17-15-18-11-13(16)14(19-15)20-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,17,18,19)/b9-6+.
What are the key properties of 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine has a molecular weight of 289.77 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine is sourced from PubChem (CID 80865115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).