5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid

C14H18N6O2S — CID 154604171

IUPAC5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid
SMILESCSc1cnc(NCC(C)CNc2cnc(C(=O)O)cn2)nc1
InChIInChI=1S/C14H18N6O2S/c1-9(4-18-14-19-5-10(23-2)6-20-14)3-16-12-8-15-11(7-17-12)13(21)22/h5-9H,3-4H2,1-2H3,(H,16,17)(H,21,22)(H,18,19,20)
InChIKeySOYQRQBNEOVERL-UHFFFAOYSA-N
MW334.41 g/mol
LogP1.85
Rot. Bonds8

About 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid

5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid (PubChem CID 154604171) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid
PubChem CID154604171
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid
SMILESCSc1cnc(NCC(C)CNc2cnc(C(=O)O)cn2)nc1
InChIInChI=1S/C14H18N6O2S/c1-9(4-18-14-19-5-10(23-2)6-20-14)3-16-12-8-15-11(7-17-12)13(21)22/h5-9H,3-4H2,1-2H3,(H,16,17)(H,21,22)(H,18,19,20)
InChIKeySOYQRQBNEOVERL-UHFFFAOYSA-N
XLogP1.85
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid (CID 154604171) is 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid is CSc1cnc(NCC(C)CNc2cnc(C(=O)O)cn2)nc1.
What is the InChIKey of 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is SOYQRQBNEOVERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-9(4-18-14-19-5-10(23-2)6-20-14)3-16-12-8-15-11(7-17-12)13(21)22/h5-9H,3-4H2,1-2H3,(H,16,17)(H,21,22)(H,18,19,20).
What are the key properties of 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid?
5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 154604171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).