ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate

C15H22N2O2S — CID 102973068

IUPACethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC(C)CC)nc1C1CC1
InChIInChI=1S/C15H22N2O2S/c1-4-10(3)20-9-13-16-8-12(15(18)19-5-2)14(17-13)11-6-7-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyTVFCWOWNPGYECE-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate

ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate (PubChem CID 102973068) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate
PubChem CID102973068
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC(C)CC)nc1C1CC1
InChIInChI=1S/C15H22N2O2S/c1-4-10(3)20-9-13-16-8-12(15(18)19-5-2)14(17-13)11-6-7-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyTVFCWOWNPGYECE-UHFFFAOYSA-N
XLogP3.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973087
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
2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66301540
ethyl 2-cyclopropyl-6-ethyl-5-methylpyridine-3-carboxylate
CID 116533542
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate (CID 102973068) is ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSC(C)CC)nc1C1CC1.
What is the InChIKey of ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate?
The InChIKey is TVFCWOWNPGYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-10(3)20-9-13-16-8-12(15(18)19-5-2)14(17-13)11-6-7-11/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate?
ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate is sourced from PubChem (CID 102973068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).