1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine

C16H19N3 — CID 143740480

IUPAC1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine
SMILESCCC=C(N)c1cnc(-c2cccc(CC)c2)nc1
InChIInChI=1S/C16H19N3/c1-3-6-15(17)14-10-18-16(19-11-14)13-8-5-7-12(4-2)9-13/h5-11H,3-4,17H2,1-2H3
InChIKeyXXERWRSXPNUJBN-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.42
Rot. Bonds4

About 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine

1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine (PubChem CID 143740480) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine.

Molecular Properties

Compound Name1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine
PubChem CID143740480
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine
SMILESCCC=C(N)c1cnc(-c2cccc(CC)c2)nc1
InChIInChI=1S/C16H19N3/c1-3-6-15(17)14-10-18-16(19-11-14)13-8-5-7-12(4-2)9-13/h5-11H,3-4,17H2,1-2H3
InChIKeyXXERWRSXPNUJBN-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine?
The IUPAC name of 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine (CID 143740480) is 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine.
What is the SMILES notation for 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine?
The canonical SMILES for 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine is CCC=C(N)c1cnc(-c2cccc(CC)c2)nc1.
What is the InChIKey of 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine?
The InChIKey is XXERWRSXPNUJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-6-15(17)14-10-18-16(19-11-14)13-8-5-7-12(4-2)9-13/h5-11H,3-4,17H2,1-2H3.
What are the key properties of 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine?
1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine has a molecular weight of 253.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine is sourced from PubChem (CID 143740480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).