4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine

C21H29N3O — CID 118722991

IUPAC4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine
SMILESCc1cc(OCCCN2CC(C)CC(C)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N3O/c1-16-12-17(2)15-24(14-16)10-7-11-25-20-13-18(3)22-21(23-20)19-8-5-4-6-9-19/h4-6,8-9,13,16-17H,7,10-12,14-15H2,1-3H3
InChIKeyIYMJEFOSJKFKDF-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.20
Rot. Bonds6

About 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine

4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine (PubChem CID 118722991) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine
PubChem CID118722991
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine
SMILESCc1cc(OCCCN2CC(C)CC(C)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N3O/c1-16-12-17(2)15-24(14-16)10-7-11-25-20-13-18(3)22-21(23-20)19-8-5-4-6-9-19/h4-6,8-9,13,16-17H,7,10-12,14-15H2,1-3H3
InChIKeyIYMJEFOSJKFKDF-UHFFFAOYSA-N
XLogP4.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
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 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine?
The IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine (CID 118722991) is 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine?
The canonical SMILES for 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine is Cc1cc(OCCCN2CC(C)CC(C)C2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine?
The InChIKey is IYMJEFOSJKFKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16-12-17(2)15-24(14-16)10-7-11-25-20-13-18(3)22-21(23-20)19-8-5-4-6-9-19/h4-6,8-9,13,16-17H,7,10-12,14-15H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine?
4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine has a molecular weight of 339.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine is sourced from PubChem (CID 118722991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).