4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C13H12N4OS — CID 129164592

IUPAC4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)nc(N)c2C#N)c1
InChIInChI=1S/C13H12N4OS/c1-18-9-5-3-4-8(6-9)11-10(7-14)12(15)17-13(16-11)19-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyHSJDLBHZYCNNBI-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.33
Rot. Bonds3

About 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 129164592) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID129164592
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)nc(N)c2C#N)c1
InChIInChI=1S/C13H12N4OS/c1-18-9-5-3-4-8(6-9)11-10(7-14)12(15)17-13(16-11)19-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyHSJDLBHZYCNNBI-UHFFFAOYSA-N
XLogP2.33
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
6-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
6-Ethyl-5-[3-(5-Methoxybiphenyl-3-Yl)prop-1-Yn-1-Yl]pyrimidine-2,4-Diamine
CID 49788718
2-Amino-4-(m-methoxyphenyl)-6-(methylthio)-pyrimidine-5-carbonitrile
CID 2819137
6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamine
CID 10466996
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
4-Propyl-6-(3-(trifluoromethoxy)phenyl)pyrimidine-2-carbonitrile
CID 49862369
4-[4-[3-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-3-methoxy-phenyl]benzonitrile
CID 86578120
5-(Aminomethyl)-6-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 22220623
6-(3-Methoxybenzyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 484956
5-(3-Heptyloxy-benzyl)-6-methyl-pyrimidine-2,4-diamine
CID 10544281
6-Ethyl-5-(3-heptyloxy-benzyl)-pyrimidine-2,4-diamine
CID 10807265

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 129164592) is 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is COc1cccc(-c2nc(SC)nc(N)c2C#N)c1.
What is the InChIKey of 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is HSJDLBHZYCNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-9-5-3-4-8(6-9)11-10(7-14)12(15)17-13(16-11)19-2/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 129164592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).