2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid

C12H12N4O2S — CID 28905828

IUPAC2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NCc2ccncc2)n1
InChIInChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-2-4-13-5-3-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyARKXIBUYYOLXMY-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.90
Rot. Bonds5

About 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid

2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 28905828) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID28905828
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NCc2ccncc2)n1
InChIInChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-2-4-13-5-3-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyARKXIBUYYOLXMY-UHFFFAOYSA-N
XLogP1.90
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzylthio)-2-(methylthio)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854432
4-(Benzylthio)-2-(methylthio)-6-(3-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854433
4-(Benzylthio)-2-(methylthio)-6-(4-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854434
N-hydroxy-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 57381424
2-(4-Pyridyl)pyrido[2,3-d]pyrimidin-5(8H)-one
CID 5480241
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672
2-(Pyridin-2-yl)pyrimidine-5-carboxylic acid
CID 24903633
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164615345
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164628058
4-Amino-2-phenylpyrimidine-5-carboxylic acid
CID 824700
2-(ethylamino)-N-(4-pyridinylmethyl)-5-pyrimidinecarboxamide
CID 70774601
4-({3-[(Dimethylamino)methyl]benzyl}amino)pyrimidine-5-carboxylic acid
CID 72896444

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (CID 28905828) is 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(NCc2ccncc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is ARKXIBUYYOLXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-2-4-13-5-3-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 28905828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).