(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

C12H12ClN3O2S — CID 55640706

IUPAC(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCc1ccc(Cl)s1)c1ncccn1
InChIInChI=1S/C12H12ClN3O2S/c1-16(12-14-5-2-6-15-12)7-11(17)18-8-9-3-4-10(13)19-9/h2-6H,7-8H2,1H3
InChIKeyYHTQUIDQCWGETP-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.37
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 55640706) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID55640706
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCc1ccc(Cl)s1)c1ncccn1
InChIInChI=1S/C12H12ClN3O2S/c1-16(12-14-5-2-6-15-12)7-11(17)18-8-9-3-4-10(13)19-9/h2-6H,7-8H2,1H3
InChIKeyYHTQUIDQCWGETP-UHFFFAOYSA-N
XLogP2.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886045
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
3-[(5-chlorothiophen-2-yl)methoxy]pyridin-2-amine
CID 43125741
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
ethyl 2-[(3-chloro-2-pyridinyl)-methylamino]acetate
CID 62006591
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55357774
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836
[2-(N-ethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425464
(2S)-2-[(5-chlorothiophen-2-yl)methoxy]propanoic acid
CID 104876424
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885967
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063520
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602827

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 55640706) is (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCc1ccc(Cl)s1)c1ncccn1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is YHTQUIDQCWGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-16(12-14-5-2-6-15-12)7-11(17)18-8-9-3-4-10(13)19-9/h2-6H,7-8H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
(5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 297.77 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 55640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).