tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate

C22H21BrN6O2 — CID 69014084

IUPACtert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)29-12-14(11-25-29)13-7-8-18-17(9-13)19(28-20(24)27-18)26-16-6-4-5-15(23)10-16/h4-12H,1-3H3,(H3,24,26,27,28)
InChIKeyQQMCMKGUWJGXAM-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate (PubChem CID 69014084) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
PubChem CID69014084
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Nametert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)29-12-14(11-25-29)13-7-8-18-17(9-13)19(28-20(24)27-18)26-16-6-4-5-15(23)10-16/h4-12H,1-3H3,(H3,24,26,27,28)
InChIKeyQQMCMKGUWJGXAM-UHFFFAOYSA-N
XLogP5.36
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate (CID 69014084) is tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1.
What is the InChIKey of tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
The InChIKey is QQMCMKGUWJGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-22(2,3)31-21(30)29-12-14(11-25-29)13-7-8-18-17(9-13)19(28-20(24)27-18)26-16-6-4-5-15(23)10-16/h4-12H,1-3H3,(H3,24,26,27,28).
What are the key properties of tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate?
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate has a molecular weight of 481.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 69014084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).