1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid

C22H20ClN5O2 — CID 66747910

IUPAC1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Cl)c(Cc3ccccc3)cc12
InChIInChI=1S/C22H20ClN5O2/c1-3-27(2)20-17-10-15(9-14-7-5-4-6-8-14)18(23)11-19(17)25-22(26-20)28-13-16(12-24-28)21(29)30/h4-8,10-13H,3,9H2,1-2H3,(H,29,30)
InChIKeyMYRYNNVGXOHKHQ-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.21
Rot. Bonds6

About 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66747910) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID66747910
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Cl)c(Cc3ccccc3)cc12
InChIInChI=1S/C22H20ClN5O2/c1-3-27(2)20-17-10-15(9-14-7-5-4-6-8-14)18(23)11-19(17)25-22(26-20)28-13-16(12-24-28)21(29)30/h4-8,10-13H,3,9H2,1-2H3,(H,29,30)
InChIKeyMYRYNNVGXOHKHQ-UHFFFAOYSA-N
XLogP4.21
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 66747910) is 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Cl)c(Cc3ccccc3)cc12.
What is the InChIKey of 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is MYRYNNVGXOHKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-3-27(2)20-17-10-15(9-14-7-5-4-6-8-14)18(23)11-19(17)25-22(26-20)28-13-16(12-24-28)21(29)30/h4-8,10-13H,3,9H2,1-2H3,(H,29,30).
What are the key properties of 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 421.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-7-chloro-4-[ethyl(methyl)amino]quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66747910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).