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

C22H20FN5O3 — CID 56655848

IUPAC1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N(C)C)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C22H20FN5O3/c1-12-6-5-7-13(2)19(12)31-18-8-15-17(9-16(18)23)25-22(26-20(15)27(3)4)28-11-14(10-24-28)21(29)30/h5-11H,1-4H3,(H,29,30)
InChIKeySQTKMBVWTXDGSR-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.13
Rot. Bonds5

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

1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655848) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655848
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N(C)C)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C22H20FN5O3/c1-12-6-5-7-13(2)19(12)31-18-8-15-17(9-16(18)23)25-22(26-20(15)27(3)4)28-11-14(10-24-28)21(29)30/h5-11H,1-4H3,(H,29,30)
InChIKeySQTKMBVWTXDGSR-UHFFFAOYSA-N
XLogP4.13
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655848) is 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1Oc1cc2c(N(C)C)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is SQTKMBVWTXDGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-12-6-5-7-13(2)19(12)31-18-8-15-17(9-16(18)23)25-22(26-20(15)27(3)4)28-11-14(10-24-28)21(29)30/h5-11H,1-4H3,(H,29,30).
What are the key properties of 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).