3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine

C18H20ClN5 — CID 118656319

IUPAC3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESClc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKeyVPDCBONBBAYCIG-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.08
Rot. Bonds8

About 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine

3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine (PubChem CID 118656319) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine
PubChem CID118656319
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESClc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKeyVPDCBONBBAYCIG-UHFFFAOYSA-N
XLogP3.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine (CID 118656319) is 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine is Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine?
The InChIKey is VPDCBONBBAYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2.
What are the key properties of 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine?
3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine has a molecular weight of 341.85 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 118656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).