2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

C14H16N4O2S — CID 70727880

IUPAC2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCSCCCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C14H16N4O2S/c1-21-8-2-5-16-14-17-7-4-11(18-14)12-9-10(13(19)20)3-6-15-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyZNULYZDUJTYNLS-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.40
Rot. Bonds7

About 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70727880) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70727880
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCSCCCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C14H16N4O2S/c1-21-8-2-5-16-14-17-7-4-11(18-14)12-9-10(13(19)20)3-6-15-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyZNULYZDUJTYNLS-UHFFFAOYSA-N
XLogP2.40
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70727880) is 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is CSCCCNc1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is ZNULYZDUJTYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-21-8-2-5-16-14-17-7-4-11(18-14)12-9-10(13(19)20)3-6-15-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 304.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylsulfanylpropylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70727880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).