tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate

C22H21BrN6O2 — CID 87656583

IUPACtert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cn1
InChIInChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)28-13-15(12-25-28)14-9-10-18-17(11-14)19(27-20(24)26-18)29(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,24,26,27)
InChIKeyMPHPBBODADJZCR-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate (PubChem CID 87656583) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
PubChem CID87656583
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Nametert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cn1
InChIInChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)28-13-15(12-25-28)14-9-10-18-17(11-14)19(27-20(24)26-18)29(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,24,26,27)
InChIKeyMPHPBBODADJZCR-UHFFFAOYSA-N
XLogP5.31
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate (CID 87656583) is tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cn1.
What is the InChIKey of tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The InChIKey is MPHPBBODADJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)28-13-15(12-25-28)14-9-10-18-17(11-14)19(27-20(24)26-18)29(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,24,26,27).
What are the key properties of tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate has a molecular weight of 481.35 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 87656583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).