ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate

C15H16BrN3O2 — CID 102972749

IUPACethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Br)cn2)ncc1C(=O)OCC
InChIInChI=1S/C15H16BrN3O2/c1-3-5-12-11(15(20)21-4-2)9-18-14(19-12)13-7-6-10(16)8-17-13/h6-9H,3-5H2,1-2H3
InChIKeyYEOUMYGMKNHGDI-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate

ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate (PubChem CID 102972749) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
PubChem CID102972749
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Br)cn2)ncc1C(=O)OCC
InChIInChI=1S/C15H16BrN3O2/c1-3-5-12-11(15(20)21-4-2)9-18-14(19-12)13-7-6-10(16)8-17-13/h6-9H,3-5H2,1-2H3
InChIKeyYEOUMYGMKNHGDI-UHFFFAOYSA-N
XLogP3.43
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
CID 102972829
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
CID 102972679
ethyl 2-propyl-6-pyrazin-2-ylpyridine-3-carboxylate
CID 116533107
ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
CID 102972858
ethyl 2-(1-methoxy-2-methylpropyl)-4-propylpyrimidine-5-carboxylate
CID 102972651
ethyl 2-(2-methoxypropyl)-4-propylpyrimidine-5-carboxylate
CID 102972748
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 2-[2-(dimethylamino)ethyl]-4-propylpyrimidine-5-carboxylate
CID 102972759
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate (CID 102972749) is ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate is CCCc1nc(-c2ccc(Br)cn2)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate?
The InChIKey is YEOUMYGMKNHGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-3-5-12-11(15(20)21-4-2)9-18-14(19-12)13-7-6-10(16)8-17-13/h6-9H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate?
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate has a molecular weight of 350.22 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).