tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C20H26BrClFN5O2 — CID 118010401

IUPACtert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H26BrClFN5O2/c1-20(2,3)30-19(29)28-8-6-27(7-9-28)18-12-10-13(22)15(21)16(23)17(12)24-14(25-18)11-26(4)5/h10H,6-9,11H2,1-5H3
InChIKeySBOJLYNMJBJVRJ-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010401) has the molecular formula C20H26BrClFN5O2 and a molecular weight of 502.82 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010401
Molecular FormulaC20H26BrClFN5O2
Molecular Weight502.82 g/mol
Exact Mass501.09
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H26BrClFN5O2/c1-20(2,3)30-19(29)28-8-6-27(7-9-28)18-12-10-13(22)15(21)16(23)17(12)24-14(25-18)11-26(4)5/h10H,6-9,11H2,1-5H3
InChIKeySBOJLYNMJBJVRJ-UHFFFAOYSA-N
XLogP4.30
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
Tert-butyl 4-(7-bromo-4-methylquinazolin-2-yl)piperidine-1-carboxylate
CID 154872503
Ethyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 57825427
tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58865965
tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 58865974
2,2-Dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 59213012
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 118010401) is tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CN(C)Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is SBOJLYNMJBJVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClFN5O2/c1-20(2,3)30-19(29)28-8-6-27(7-9-28)18-12-10-13(22)15(21)16(23)17(12)24-14(25-18)11-26(4)5/h10H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 502.82 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).