ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate

C14H14BrN3O2 — CID 102972858

IUPACethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ncccc2Br)nc1CC
InChIInChI=1S/C14H14BrN3O2/c1-3-11-9(14(19)20-4-2)8-17-13(18-11)12-10(15)6-5-7-16-12/h5-8H,3-4H2,1-2H3
InChIKeyMVGVQVYSCABCCH-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate

ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate (PubChem CID 102972858) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
PubChem CID102972858
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Nameethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ncccc2Br)nc1CC
InChIInChI=1S/C14H14BrN3O2/c1-3-11-9(14(19)20-4-2)8-17-13(18-11)12-10(15)6-5-7-16-12/h5-8H,3-4H2,1-2H3
InChIKeyMVGVQVYSCABCCH-UHFFFAOYSA-N
XLogP3.04
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-ethyl-2-pyridinyl)-4-methylpyrimidine-5-carboxylate
CID 102972459
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
CID 102972829
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867
ethyl 2-(2-bromophenoxy)pyridine-3-carboxylate
CID 24705692
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate (CID 102972858) is ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ncccc2Br)nc1CC.
What is the InChIKey of ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate?
The InChIKey is MVGVQVYSCABCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-3-11-9(14(19)20-4-2)8-17-13(18-11)12-10(15)6-5-7-16-12/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate?
ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).