ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate

C17H18ClN3O2S — CID 24971272

IUPACethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIInChI=1S/C17H18ClN3O2S/c1-2-23-16(22)10-24-17-20-14(18)9-15(21-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,19,20,21)
InChIKeyDXJHSTIMQDSGRK-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate (PubChem CID 24971272) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate
PubChem CID24971272
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Nameethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIInChI=1S/C17H18ClN3O2S/c1-2-23-16(22)10-24-17-20-14(18)9-15(21-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,19,20,21)
InChIKeyDXJHSTIMQDSGRK-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate (CID 24971272) is ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1.
What is the InChIKey of ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is DXJHSTIMQDSGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-23-16(22)10-24-17-20-14(18)9-15(21-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 363.87 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 24971272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).