5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine

C17H18N4O — CID 134136372

IUPAC5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine
SMILESc1ccc(C(OCCCc2cnc[nH]2)c2cncnc2)cc1
InChIInChI=1S/C17H18N4O/c1-2-5-14(6-3-1)17(15-9-18-12-19-10-15)22-8-4-7-16-11-20-13-21-16/h1-3,5-6,9-13,17H,4,7-8H2,(H,20,21)
InChIKeyGDFLSTBWIZIRQT-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.94
Rot. Bonds7

About 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine

5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine (PubChem CID 134136372) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine.

Molecular Properties

Compound Name5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine
PubChem CID134136372
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine
SMILESc1ccc(C(OCCCc2cnc[nH]2)c2cncnc2)cc1
InChIInChI=1S/C17H18N4O/c1-2-5-14(6-3-1)17(15-9-18-12-19-10-15)22-8-4-7-16-11-20-13-21-16/h1-3,5-6,9-13,17H,4,7-8H2,(H,20,21)
InChIKeyGDFLSTBWIZIRQT-UHFFFAOYSA-N
XLogP2.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine?
The IUPAC name of 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine (CID 134136372) is 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine.
What is the SMILES notation for 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine?
The canonical SMILES for 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine is c1ccc(C(OCCCc2cnc[nH]2)c2cncnc2)cc1.
What is the InChIKey of 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine?
The InChIKey is GDFLSTBWIZIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-5-14(6-3-1)17(15-9-18-12-19-10-15)22-8-4-7-16-11-20-13-21-16/h1-3,5-6,9-13,17H,4,7-8H2,(H,20,21).
What are the key properties of 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine?
5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine has a molecular weight of 294.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]pyrimidine is sourced from PubChem (CID 134136372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).