ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate

C14H18N2O2S — CID 102973166

IUPACethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCS2)nc1C1CC1
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)10-8-15-13(11-4-3-7-19-11)16-12(10)9-5-6-9/h8-9,11H,2-7H2,1H3
InChIKeyCLPWYHRNZNNFCM-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.10
Rot. Bonds4

About ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate

ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate (PubChem CID 102973166) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate
PubChem CID102973166
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCS2)nc1C1CC1
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)10-8-15-13(11-4-3-7-19-11)16-12(10)9-5-6-9/h8-9,11H,2-7H2,1H3
InChIKeyCLPWYHRNZNNFCM-UHFFFAOYSA-N
XLogP3.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate
CID 116646799
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
CID 114244925
1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone
CID 80638095
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
ethyl 4-cyclopropyl-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973087
ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973159
ethyl 4-cyclopropylpyrimidine-5-carboxylate
CID 22831718
ethyl 2-(butan-2-ylsulfanylmethyl)-4-cyclopropylpyrimidine-5-carboxylate
CID 102973068
ethyl 4-cyclopropyl-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973124
ethyl 2-cyclopropyl-5-ethyl-6-methylpyridine-3-carboxylate
CID 116533608
ethyl 2-cyclopropyl-6-ethyl-5-methylpyridine-3-carboxylate
CID 116533542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate (CID 102973166) is ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CCCS2)nc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is CLPWYHRNZNNFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-18-14(17)10-8-15-13(11-4-3-7-19-11)16-12(10)9-5-6-9/h8-9,11H,2-7H2,1H3.
What are the key properties of ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).