2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid

C8H10ClN3O2S — CID 811919

IUPAC2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)c1cc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C8H10ClN3O2S/c1-12(2)6-3-5(9)10-8(11-6)15-4-7(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyWJICWSVOYQAVLN-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.37
Rot. Bonds4

About 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 811919) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID811919
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)c1cc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C8H10ClN3O2S/c1-12(2)6-3-5(9)10-8(11-6)15-4-7(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyWJICWSVOYQAVLN-UHFFFAOYSA-N
XLogP1.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
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 ≤ 105

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Related Compounds

2-[[6-Chloro-2-(methylsulfanyl)-4-pyrimidinyl](ethyl)amino]-1-ethanol
CID 1481939
2-((6-Chloro-2-(methylsulfanyl)-4-pyrimidinyl)(2-hydroxyethyl)amino)-1-ethanol
CID 1484547
2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetic acid
CID 470478
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
6-Chloro-4-(dimethylaminomethyleneamino)-2-(methylsulfanyl)pyrimidine
CID 9554662
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103
(4,6-Dichloro-2-pyrimidinylthio)acetic acid
CID 20375036
2-[4-Chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid
CID 811917
2-[4-Chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 811921

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid (CID 811919) is 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid is CN(C)c1cc(Cl)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is WJICWSVOYQAVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-12(2)6-3-5(9)10-8(11-6)15-4-7(13)14/h3H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 247.71 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 811919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).