1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid

C22H21N5O2 — CID 56656303

IUPAC1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Nc1nc(-n2cc(C(=O)O)cn2)nc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H21N5O2/c1-22(2,3)26-19-17-11-15(14-7-5-4-6-8-14)9-10-18(17)24-21(25-19)27-13-16(12-23-27)20(28)29/h4-13H,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyAPMVCKQOPXQYKA-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.39
Rot. Bonds4

About 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56656303) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56656303
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Nc1nc(-n2cc(C(=O)O)cn2)nc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H21N5O2/c1-22(2,3)26-19-17-11-15(14-7-5-4-6-8-14)9-10-18(17)24-21(25-19)27-13-16(12-23-27)20(28)29/h4-13H,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyAPMVCKQOPXQYKA-UHFFFAOYSA-N
XLogP4.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56656303) is 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid is CC(C)(C)Nc1nc(-n2cc(C(=O)O)cn2)nc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is APMVCKQOPXQYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2,3)26-19-17-11-15(14-7-5-4-6-8-14)9-10-18(17)24-21(25-19)27-13-16(12-23-27)20(28)29/h4-13H,1-3H3,(H,28,29)(H,24,25,26).
What are the key properties of 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).