ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate

C13H18N2O2S — CID 102973087

IUPACethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSCC)nc1C1CC1
InChIInChI=1S/C13H18N2O2S/c1-3-17-13(16)10-7-14-11(8-18-4-2)15-12(10)9-5-6-9/h7,9H,3-6,8H2,1-2H3
InChIKeyMGCGBQGAMVPWMK-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.78
Rot. Bonds6

About ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate

ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate (PubChem CID 102973087) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate
PubChem CID102973087
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSCC)nc1C1CC1
InChIInChI=1S/C13H18N2O2S/c1-3-17-13(16)10-7-14-11(8-18-4-2)15-12(10)9-5-6-9/h7,9H,3-6,8H2,1-2H3
InChIKeyMGCGBQGAMVPWMK-UHFFFAOYSA-N
XLogP2.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate
CID 102973068
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973159
ethyl 4-cyclopropylpyrimidine-5-carboxylate
CID 22831718
ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate
CID 102973166
ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
CID 102972476
ethyl 4-cyclopropyl-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973124
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
ethyl 2-cyclopropyl-5-ethyl-6-methylpyridine-3-carboxylate
CID 116533608
ethyl 2-cyclopropyl-6-ethyl-5-methylpyridine-3-carboxylate
CID 116533542
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate (CID 102973087) is ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSCC)nc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate?
The InChIKey is MGCGBQGAMVPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-17-13(16)10-7-14-11(8-18-4-2)15-12(10)9-5-6-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate?
ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).