ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate

C8H10ClN3O2S — CID 54015358

IUPACethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C8H10ClN3O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3,(H2,10,11,12)
InChIKeyKVGGZKZWVFVGHH-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate

ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate (PubChem CID 54015358) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate
PubChem CID54015358
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Nameethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C8H10ClN3O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3,(H2,10,11,12)
InChIKeyKVGGZKZWVFVGHH-UHFFFAOYSA-N
XLogP1.37
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)thio]-2-butenoic acid methyl ester
CID 6475109
2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetic acid
CID 470478
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
4-Pyrimidinamine, 2-(butylthio)-6-chloro-
CID 478115
Acetic acid, [[4-chloro-6-(dimethylamino)-2-pyrimidinyl]thio]-
CID 811919
6-Chloro-2-[(1-but-2-enyl)thio]-4-pyrimidinamine
CID 6475108
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Methyl 4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
CID 470516
methyl (E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-3-methyl-but-2-enoate
CID 6476888
methyl (E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-3-methyl-pent-2-enoate
CID 6476889
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate (CID 54015358) is ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(N)cc(Cl)n1.
What is the InChIKey of ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate?
The InChIKey is KVGGZKZWVFVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate has a molecular weight of 247.71 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 54015358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).