2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid

C34H28ClN5O4 — CID 159471122

IUPAC2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
SMILESCc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H17N3O3.C15H11ClN2O/c1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19/h2-8,12,23H,9-10H2,1H3,(H,24,25);2-8,19H,1H3
InChIKeyLVUYUSDFQVQZSC-UHFFFAOYSA-N
MW606.08 g/mol
LogP6.80
Rot. Bonds4

About 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid

2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid (PubChem CID 159471122) has the molecular formula C34H28ClN5O4 and a molecular weight of 606.08 g/mol. Its IUPAC name is 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
PubChem CID159471122
Molecular FormulaC34H28ClN5O4
Molecular Weight606.08 g/mol
Exact Mass605.18
IUPAC Name2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
SMILESCc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H17N3O3.C15H11ClN2O/c1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19/h2-8,12,23H,9-10H2,1H3,(H,24,25);2-8,19H,1H3
InChIKeyLVUYUSDFQVQZSC-UHFFFAOYSA-N
XLogP6.80
TPSA132.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide
CID 162196995
1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 136613223
2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane
CID 159136945
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
CID 136653608
2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158119854
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one
CID 174533107
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-2-carboxamide;molecular hydrogen
CID 158731625
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid?
The IUPAC name of 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid (CID 159471122) is 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid is Cc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid?
The InChIKey is LVUYUSDFQVQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C15H11ClN2O/c1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19/h2-8,12,23H,9-10H2,1H3,(H,24,25);2-8,19H,1H3.
What are the key properties of 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid?
2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid has a molecular weight of 606.08 g/mol, XLogP of 6.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159471122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).