3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride

C17H15Cl3N2O2 — CID 22387751

IUPAC3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride
SMILESCC1=Nc2ccc(C(=O)O)cc2CN1Cc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H14Cl2N2O2.ClH/c1-10-20-16-5-3-11(17(22)23)6-13(16)9-21(10)8-12-2-4-14(18)7-15(12)19;/h2-7H,8-9H2,1H3,(H,22,23);1H
InChIKeyOWRUXPQFDSKOAV-UHFFFAOYSA-N
MW385.68 g/mol
LogP5.18
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride

3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride (PubChem CID 22387751) has the molecular formula C17H15Cl3N2O2 and a molecular weight of 385.68 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride
PubChem CID22387751
Molecular FormulaC17H15Cl3N2O2
Molecular Weight385.68 g/mol
Exact Mass384.02
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride
SMILESCC1=Nc2ccc(C(=O)O)cc2CN1Cc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H14Cl2N2O2.ClH/c1-10-20-16-5-3-11(17(22)23)6-13(16)9-21(10)8-12-2-4-14(18)7-15(12)19;/h2-7H,8-9H2,1H3,(H,22,23);1H
InChIKeyOWRUXPQFDSKOAV-UHFFFAOYSA-N
XLogP5.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride (CID 22387751) is 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride is CC1=Nc2ccc(C(=O)O)cc2CN1Cc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride?
The InChIKey is OWRUXPQFDSKOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2.ClH/c1-10-20-16-5-3-11(17(22)23)6-13(16)9-21(10)8-12-2-4-14(18)7-15(12)19;/h2-7H,8-9H2,1H3,(H,22,23);1H.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride?
3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride has a molecular weight of 385.68 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 22387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).