ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate

C11H16N2O2S — CID 165444496

IUPACethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate
SMILESCCCSCc1nccc(C(=O)OCC)n1
InChIInChI=1S/C11H16N2O2S/c1-3-7-16-8-10-12-6-5-9(13-10)11(14)15-4-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXNTDASKVUHPYTM-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate

ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate (PubChem CID 165444496) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate
PubChem CID165444496
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nameethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate
SMILESCCCSCc1nccc(C(=O)OCC)n1
InChIInChI=1S/C11H16N2O2S/c1-3-7-16-8-10-12-6-5-9(13-10)11(14)15-4-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXNTDASKVUHPYTM-UHFFFAOYSA-N
XLogP2.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647749
ethyl 2-(2-aminoethenyl)pyrimidine-4-carboxylate
CID 146771474
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
ethyl 2-[2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]pyrimidine-4-carboxylate
CID 166323423
ethyl 5-methyl-1-[2-(2-methylpyrimidin-4-yl)ethyl]pyrazole-3-carboxylate
CID 118564360
ethyl 2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylate
CID 114204873
ethyl pyridine-2-carboxylate
CID 17307
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
CID 112751700
4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65129168
ethyl imidazo[1,2-a]pyrimidine-7-carboxylate
CID 51358225
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate (CID 165444496) is ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate is CCCSCc1nccc(C(=O)OCC)n1.
What is the InChIKey of ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate?
The InChIKey is XNTDASKVUHPYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-7-16-8-10-12-6-5-9(13-10)11(14)15-4-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate?
ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate has a molecular weight of 240.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 165444496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).