methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate

C14H12N4O2S — CID 142656854

IUPACmethyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(-c2cc(C#N)ccc2N)ncn1
InChIInChI=1S/C14H12N4O2S/c1-20-14(19)7-21-13-5-12(17-8-18-13)10-4-9(6-15)2-3-11(10)16/h2-5,8H,7,16H2,1H3
InChIKeyAWALKQWRWHTISX-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate

methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 142656854) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID142656854
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(-c2cc(C#N)ccc2N)ncn1
InChIInChI=1S/C14H12N4O2S/c1-20-14(19)7-21-13-5-12(17-8-18-13)10-4-9(6-15)2-3-11(10)16/h2-5,8H,7,16H2,1H3
InChIKeyAWALKQWRWHTISX-UHFFFAOYSA-N
XLogP1.86
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-fluoropyrimidin-4-yl)sulfanylacetate
CID 115417331
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate
CID 80886623
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
methyl 4-(2-amino-5-cyanophenyl)but-3-enoate
CID 170500841
3-[6-(ethylamino)pyrimidin-4-yl]-4-methoxybenzonitrile
CID 106951523
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 90220259
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
CID 143601893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate (CID 142656854) is methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1cc(-c2cc(C#N)ccc2N)ncn1.
What is the InChIKey of methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is AWALKQWRWHTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-14(19)7-21-13-5-12(17-8-18-13)10-4-9(6-15)2-3-11(10)16/h2-5,8H,7,16H2,1H3.
What are the key properties of methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 300.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2-amino-5-cyanophenyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 142656854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).