1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

C20H16FN5O3 — CID 56655846

IUPAC1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C20H16FN5O3/c1-10-4-3-5-11(2)17(10)29-16-6-13-15(7-14(16)21)24-20(25-18(13)22)26-9-12(8-23-26)19(27)28/h3-9H,1-2H3,(H,27,28)(H2,22,24,25)
InChIKeyOWYFKCOTZDWNFW-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655846) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655846
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C20H16FN5O3/c1-10-4-3-5-11(2)17(10)29-16-6-13-15(7-14(16)21)24-20(25-18(13)22)26-9-12(8-23-26)19(27)28/h3-9H,1-2H3,(H,27,28)(H2,22,24,25)
InChIKeyOWYFKCOTZDWNFW-UHFFFAOYSA-N
XLogP3.64
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655846) is 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1Oc1cc2c(N)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is OWYFKCOTZDWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-10-4-3-5-11(2)17(10)29-16-6-13-15(7-14(16)21)24-20(25-18(13)22)26-9-12(8-23-26)19(27)28/h3-9H,1-2H3,(H,27,28)(H2,22,24,25).
What are the key properties of 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).