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

C22H25ClFN3 — CID 54756884

IUPAC6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)N1CCN1CCCCC1
InChIInChI=1S/C22H25ClFN3/c1-16-25-21-10-7-18(23)15-20(21)22(17-5-8-19(24)9-6-17)27(16)14-13-26-11-3-2-4-12-26/h5-10,15,22H,2-4,11-14H2,1H3
InChIKeySINWSUOPCAYYAB-UHFFFAOYSA-N
MW385.91 g/mol
LogP5.42
Rot. Bonds4

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

6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline (PubChem CID 54756884) has the molecular formula C22H25ClFN3 and a molecular weight of 385.91 g/mol. Its IUPAC name is 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline.

Molecular Properties

Compound Name6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
PubChem CID54756884
Molecular FormulaC22H25ClFN3
Molecular Weight385.91 g/mol
Exact Mass385.17
IUPAC Name6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)N1CCN1CCCCC1
InChIInChI=1S/C22H25ClFN3/c1-16-25-21-10-7-18(23)15-20(21)22(17-5-8-19(24)9-6-17)27(16)14-13-26-11-3-2-4-12-26/h5-10,15,22H,2-4,11-14H2,1H3
InChIKeySINWSUOPCAYYAB-UHFFFAOYSA-N
XLogP5.42
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The IUPAC name of 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline (CID 54756884) is 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline.
What is the SMILES notation for 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The canonical SMILES for 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline is CC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)N1CCN1CCCCC1.
What is the InChIKey of 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
The InChIKey is SINWSUOPCAYYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3/c1-16-25-21-10-7-18(23)15-20(21)22(17-5-8-19(24)9-6-17)27(16)14-13-26-11-3-2-4-12-26/h5-10,15,22H,2-4,11-14H2,1H3.
What are the key properties of 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline?
6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline has a molecular weight of 385.91 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluorophenyl)-2-methyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline is sourced from PubChem (CID 54756884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).