4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C13H11N5O2S — CID 102973863

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESNc1ccc2nc(SCc3ncncc3C(=O)O)[nH]c2c1
InChIInChI=1S/C13H11N5O2S/c14-7-1-2-9-10(3-7)18-13(17-9)21-5-11-8(12(19)20)4-15-6-16-11/h1-4,6H,5,14H2,(H,17,18)(H,19,20)
InChIKeyVUTPMPHJIVRXGU-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.93
Rot. Bonds4

About 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973863) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102973863
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESNc1ccc2nc(SCc3ncncc3C(=O)O)[nH]c2c1
InChIInChI=1S/C13H11N5O2S/c14-7-1-2-9-10(3-7)18-13(17-9)21-5-11-8(12(19)20)4-15-6-16-11/h1-4,6H,5,14H2,(H,17,18)(H,19,20)
InChIKeyVUTPMPHJIVRXGU-UHFFFAOYSA-N
XLogP1.93
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 102973863) is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid is Nc1ccc2nc(SCc3ncncc3C(=O)O)[nH]c2c1.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is VUTPMPHJIVRXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-7-1-2-9-10(3-7)18-13(17-9)21-5-11-8(12(19)20)4-15-6-16-11/h1-4,6H,5,14H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).