tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C19H22BrCl2FN4O2 — CID 174152320

IUPACtert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrCl2FN4O2/c1-9-8-27(18(28)29-19(3,4)5)10(2)7-26(9)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyFTVQBZHTIZZTNB-NXEZZACHSA-N
MW508.22 g/mol
LogP5.67
Rot. Bonds1

About tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 174152320) has the molecular formula C19H22BrCl2FN4O2 and a molecular weight of 508.22 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID174152320
Molecular FormulaC19H22BrCl2FN4O2
Molecular Weight508.22 g/mol
Exact Mass506.03
IUPAC Nametert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrCl2FN4O2/c1-9-8-27(18(28)29-19(3,4)5)10(2)7-26(9)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyFTVQBZHTIZZTNB-NXEZZACHSA-N
XLogP5.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.22
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507420
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996
tert-butyl (2R,5S)-4-[7-bromo-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 166489807
tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314755
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-8-oxo-9-(trideuteriomethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166463263
tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 164596934
tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507278
tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387635

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 174152320) is tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is FTVQBZHTIZZTNB-NXEZZACHSA-N. The full InChI is InChI=1S/C19H22BrCl2FN4O2/c1-9-8-27(18(28)29-19(3,4)5)10(2)7-26(9)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 508.22 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 174152320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).