6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline

C23H28ClN3 — CID 54756886

IUPAC6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCN1CCCCC1
InChIInChI=1S/C23H28ClN3/c1-17-6-8-19(9-7-17)23-21-16-20(24)10-11-22(21)25-18(2)27(23)15-14-26-12-4-3-5-13-26/h6-11,16,23H,3-5,12-15H2,1-2H3
InChIKeyHSQMVGBVMYMIES-UHFFFAOYSA-N
MW381.95 g/mol
LogP5.59
Rot. Bonds4

About 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline

6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline (PubChem CID 54756886) has the molecular formula C23H28ClN3 and a molecular weight of 381.95 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline.

Molecular Properties

Compound Name6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline
PubChem CID54756886
Molecular FormulaC23H28ClN3
Molecular Weight381.95 g/mol
Exact Mass381.20
IUPAC Name6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCN1CCCCC1
InChIInChI=1S/C23H28ClN3/c1-17-6-8-19(9-7-17)23-21-16-20(24)10-11-22(21)25-18(2)27(23)15-14-26-12-4-3-5-13-26/h6-11,16,23H,3-5,12-15H2,1-2H3
InChIKeyHSQMVGBVMYMIES-UHFFFAOYSA-N
XLogP5.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The IUPAC name of 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline (CID 54756886) is 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline.
What is the SMILES notation for 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The canonical SMILES for 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline is CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCN1CCCCC1.
What is the InChIKey of 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The InChIKey is HSQMVGBVMYMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3/c1-17-6-8-19(9-7-17)23-21-16-20(24)10-11-22(21)25-18(2)27(23)15-14-26-12-4-3-5-13-26/h6-11,16,23H,3-5,12-15H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline has a molecular weight of 381.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-(4-methylphenyl)-3-(2-piperidin-1-ylethyl)-4H-quinazoline is sourced from PubChem (CID 54756886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).