1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane

C20H28N4O — CID 118722998

IUPAC1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane
SMILESCc1cc(OCCCN2CCCN(C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O/c1-17-16-19(22-20(21-17)18-8-4-3-5-9-18)25-15-7-12-24-11-6-10-23(2)13-14-24/h3-5,8-9,16H,6-7,10-15H2,1-2H3
InChIKeyWPCZIUFPITVLJB-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.86
Rot. Bonds6

About 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane

1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane (PubChem CID 118722998) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane
PubChem CID118722998
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane
SMILESCc1cc(OCCCN2CCCN(C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O/c1-17-16-19(22-20(21-17)18-8-4-3-5-9-18)25-15-7-12-24-11-6-10-23(2)13-14-24/h3-5,8-9,16H,6-7,10-15H2,1-2H3
InChIKeyWPCZIUFPITVLJB-UHFFFAOYSA-N
XLogP2.86
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane (CID 118722998) is 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane is Cc1cc(OCCCN2CCCN(C)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane?
The InChIKey is WPCZIUFPITVLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-17-16-19(22-20(21-17)18-8-4-3-5-9-18)25-15-7-12-24-11-6-10-23(2)13-14-24/h3-5,8-9,16H,6-7,10-15H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane?
1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane has a molecular weight of 340.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane is sourced from PubChem (CID 118722998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).