ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate

C9H12ClN3O2S — CID 10563392

IUPACethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc(N)cc(Cl)n1
InChIInChI=1S/C9H12ClN3O2S/c1-2-15-8(14)3-4-16-9-12-6(10)5-7(11)13-9/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKeyZGBKWEKMNUHFBQ-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.76
Rot. Bonds5

About ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate

ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate (PubChem CID 10563392) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
PubChem CID10563392
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Nameethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc(N)cc(Cl)n1
InChIInChI=1S/C9H12ClN3O2S/c1-2-15-8(14)3-4-16-9-12-6(10)5-7(11)13-9/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKeyZGBKWEKMNUHFBQ-UHFFFAOYSA-N
XLogP1.76
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.76
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-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
CID 3148944
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
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
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
Methyl 3-(2-amino-6-chloropyrimidin-4-ylthio)propanoate
CID 1484271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate (CID 10563392) is ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate is CCOC(=O)CCSc1nc(N)cc(Cl)n1.
What is the InChIKey of ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is ZGBKWEKMNUHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-2-15-8(14)3-4-16-9-12-6(10)5-7(11)13-9/h5H,2-4H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate?
ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 261.73 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 10563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).