tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H19BrFN3O2 — CID 176737012

IUPACtert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3c(F)cc(Br)cc23)CC1
InChIInChI=1S/C18H19BrFN3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)15-13-8-12(19)9-14(20)16(13)22-10-21-15/h4,8-10H,5-7H2,1-3H3
InChIKeyDMTDCPLWXCORQJ-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.56
Rot. Bonds1

About tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176737012) has the molecular formula C18H19BrFN3O2 and a molecular weight of 408.27 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176737012
Molecular FormulaC18H19BrFN3O2
Molecular Weight408.27 g/mol
Exact Mass407.06
IUPAC Nametert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3c(F)cc(Br)cc23)CC1
InChIInChI=1S/C18H19BrFN3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)15-13-8-12(19)9-14(20)16(13)22-10-21-15/h4,8-10H,5-7H2,1-3H3
InChIKeyDMTDCPLWXCORQJ-UHFFFAOYSA-N
XLogP4.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
CID 139469222
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300851
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59600656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176737012) is tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncnc3c(F)cc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DMTDCPLWXCORQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)15-13-8-12(19)9-14(20)16(13)22-10-21-15/h4,8-10H,5-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176737012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).