ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate

C13H19ClN2O3 — CID 102973408

IUPACethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(CC)OCC)nc1CCl
InChIInChI=1S/C13H19ClN2O3/c1-4-11(18-5-2)12-15-8-9(10(7-14)16-12)13(17)19-6-3/h8,11H,4-7H2,1-3H3
InChIKeyNVIVUQXSQBEMAG-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate (PubChem CID 102973408) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
PubChem CID102973408
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nameethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(CC)OCC)nc1CCl
InChIInChI=1S/C13H19ClN2O3/c1-4-11(18-5-2)12-15-8-9(10(7-14)16-12)13(17)19-6-3/h8,11H,4-7H2,1-3H3
InChIKeyNVIVUQXSQBEMAG-UHFFFAOYSA-N
XLogP2.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 2-[cyclopropyl(ethoxy)methyl]-4-ethylpyrimidine-5-carboxylate
CID 102972887
2-(1-ethoxypropyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 116728160
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
CID 102972679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate (CID 102973408) is ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(CC)OCC)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate?
The InChIKey is NVIVUQXSQBEMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-4-11(18-5-2)12-15-8-9(10(7-14)16-12)13(17)19-6-3/h8,11H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate has a molecular weight of 286.76 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).