2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine

C22H27N5O2 — CID 57165901

IUPAC2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine
SMILESCOc1ccc(OCCCC2CCCN2c2cc(C)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-17-15-21(25-22(24-17)26-13-11-23-16-26)27-12-3-5-18(27)6-4-14-29-20-9-7-19(28-2)8-10-20/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3
InChIKeyKRTOXJHNMLBYSL-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.81
Rot. Bonds8

About 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine

2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine (PubChem CID 57165901) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine
PubChem CID57165901
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine
SMILESCOc1ccc(OCCCC2CCCN2c2cc(C)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-17-15-21(25-22(24-17)26-13-11-23-16-26)27-12-3-5-18(27)6-4-14-29-20-9-7-19(28-2)8-10-20/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3
InChIKeyKRTOXJHNMLBYSL-UHFFFAOYSA-N
XLogP3.81
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine?
The IUPAC name of 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine (CID 57165901) is 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine is COc1ccc(OCCCC2CCCN2c2cc(C)nc(-n3ccnc3)n2)cc1.
What is the InChIKey of 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine?
The InChIKey is KRTOXJHNMLBYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-17-15-21(25-22(24-17)26-13-11-23-16-26)27-12-3-5-18(27)6-4-14-29-20-9-7-19(28-2)8-10-20/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3.
What are the key properties of 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine?
2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine has a molecular weight of 393.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 57165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).