2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid

C11H11N5O2S — CID 114198323

IUPAC2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESNc1cc(N)nc(SCc2ncccc2C(=O)O)n1
InChIInChI=1S/C11H11N5O2S/c12-8-4-9(13)16-11(15-8)19-5-7-6(10(17)18)2-1-3-14-7/h1-4H,5H2,(H,17,18)(H4,12,13,15,16)
InChIKeyLNPVYGVWXZPAEB-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.03
Rot. Bonds4

About 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 114198323) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
PubChem CID114198323
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESNc1cc(N)nc(SCc2ncccc2C(=O)O)n1
InChIInChI=1S/C11H11N5O2S/c12-8-4-9(13)16-11(15-8)19-5-7-6(10(17)18)2-1-3-14-7/h1-4H,5H2,(H,17,18)(H4,12,13,15,16)
InChIKeyLNPVYGVWXZPAEB-UHFFFAOYSA-N
XLogP1.03
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198329
2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198319
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[(3-methoxy-2-pyridinyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294000
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-(2-acetyloxyethyl)pyridine-3-carboxylic acid
CID 166055626
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 18799746
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid (CID 114198323) is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid is Nc1cc(N)nc(SCc2ncccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid?
The InChIKey is LNPVYGVWXZPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c12-8-4-9(13)16-11(15-8)19-5-7-6(10(17)18)2-1-3-14-7/h1-4H,5H2,(H,17,18)(H4,12,13,15,16).
What are the key properties of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid?
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).