4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C13H13N3O2S — CID 102973843

IUPAC4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1c(N)cccc1SCc1ncncc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-8-10(14)3-2-4-12(8)19-6-11-9(13(17)18)5-15-7-16-11/h2-5,7H,6,14H2,1H3,(H,17,18)
InChIKeyPEJHYOZXMNGZED-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.36
Rot. Bonds4

About 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973843) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102973843
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1c(N)cccc1SCc1ncncc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-8-10(14)3-2-4-12(8)19-6-11-9(13(17)18)5-15-7-16-11/h2-5,7H,6,14H2,1H3,(H,17,18)
InChIKeyPEJHYOZXMNGZED-UHFFFAOYSA-N
XLogP2.36
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973740
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973824
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973726
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 102973843) is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is Cc1c(N)cccc1SCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is PEJHYOZXMNGZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-10(14)3-2-4-12(8)19-6-11-9(13(17)18)5-15-7-16-11/h2-5,7H,6,14H2,1H3,(H,17,18).
What are the key properties of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).