6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline

C22H26IN3 — CID 54758183

IUPAC6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(I)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIInChI=1S/C22H26IN3/c1-17-24-21-11-10-19(23)16-20(21)22(18-8-4-2-5-9-18)26(17)15-14-25-12-6-3-7-13-25/h2,4-5,8-11,16,22H,3,6-7,12-15H2,1H3
InChIKeySEWMCYCSJBZMEF-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.23
Rot. Bonds4

About 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline

6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline (PubChem CID 54758183) has the molecular formula C22H26IN3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline.

Molecular Properties

Compound Name6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
PubChem CID54758183
Molecular FormulaC22H26IN3
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(I)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIInChI=1S/C22H26IN3/c1-17-24-21-11-10-19(23)16-20(21)22(18-8-4-2-5-9-18)26(17)15-14-25-12-6-3-7-13-25/h2,4-5,8-11,16,22H,3,6-7,12-15H2,1H3
InChIKeySEWMCYCSJBZMEF-UHFFFAOYSA-N
XLogP5.23
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The IUPAC name of 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline (CID 54758183) is 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline.
What is the SMILES notation for 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The canonical SMILES for 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline is CC1=Nc2ccc(I)cc2C(c2ccccc2)N1CCN1CCCCC1.
What is the InChIKey of 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The InChIKey is SEWMCYCSJBZMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3/c1-17-24-21-11-10-19(23)16-20(21)22(18-8-4-2-5-9-18)26(17)15-14-25-12-6-3-7-13-25/h2,4-5,8-11,16,22H,3,6-7,12-15H2,1H3.
What are the key properties of 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline has a molecular weight of 459.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline is sourced from PubChem (CID 54758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).