2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid

C21H17ClN4O2 — CID 175755172

IUPAC2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid
SMILESCC1(C)N=C(c2ncc(-c3ccccc3C(=O)O)cn2)Nc2c(Cl)cccc21
InChIInChI=1S/C21H17ClN4O2/c1-21(2)15-8-5-9-16(22)17(15)25-19(26-21)18-23-10-12(11-24-18)13-6-3-4-7-14(13)20(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28)
InChIKeyGRSPGEKDDHWSKW-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.60
Rot. Bonds3

About 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid

2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid (PubChem CID 175755172) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid
PubChem CID175755172
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid
SMILESCC1(C)N=C(c2ncc(-c3ccccc3C(=O)O)cn2)Nc2c(Cl)cccc21
InChIInChI=1S/C21H17ClN4O2/c1-21(2)15-8-5-9-16(22)17(15)25-19(26-21)18-23-10-12(11-24-18)13-6-3-4-7-14(13)20(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28)
InChIKeyGRSPGEKDDHWSKW-UHFFFAOYSA-N
XLogP4.60
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid (CID 175755172) is 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid is CC1(C)N=C(c2ncc(-c3ccccc3C(=O)O)cn2)Nc2c(Cl)cccc21.
What is the InChIKey of 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid?
The InChIKey is GRSPGEKDDHWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-21(2)15-8-5-9-16(22)17(15)25-19(26-21)18-23-10-12(11-24-18)13-6-3-4-7-14(13)20(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid?
2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid has a molecular weight of 392.85 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 175755172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).