tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H18BrN3O2 — CID 122482495

IUPACtert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)12-16-8-11(15)9-17-12/h4,8-9H,5-7H2,1-3H3
InChIKeyVONXXKICYPBXTM-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122482495) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122482495
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Nametert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)12-16-8-11(15)9-17-12/h4,8-9H,5-7H2,1-3H3
InChIKeyVONXXKICYPBXTM-UHFFFAOYSA-N
XLogP3.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-[5-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176869251
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122482495) is tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VONXXKICYPBXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)12-16-8-11(15)9-17-12/h4,8-9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).