4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid

C14H15N5O3S — CID 23886491

IUPAC4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15N5O3S/c1-7(23-14-18-10(15)6-11(16)19-14)12(20)17-9-4-2-8(3-5-9)13(21)22/h2-7H,1H3,(H,17,20)(H,21,22)(H4,15,16,18,19)
InChIKeyBHNAMWZESBROLI-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.46
Rot. Bonds5

About 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid

4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid (PubChem CID 23886491) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
PubChem CID23886491
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15N5O3S/c1-7(23-14-18-10(15)6-11(16)19-14)12(20)17-9-4-2-8(3-5-9)13(21)22/h2-7H,1H3,(H,17,20)(H,21,22)(H4,15,16,18,19)
InChIKeyBHNAMWZESBROLI-UHFFFAOYSA-N
XLogP1.46
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21232581
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 43022541
2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanehydrazide
CID 63581279
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 865761
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2S)-N-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 1132604
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043272
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46583643

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid (CID 23886491) is 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid is CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The InChIKey is BHNAMWZESBROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-7(23-14-18-10(15)6-11(16)19-14)12(20)17-9-4-2-8(3-5-9)13(21)22/h2-7H,1H3,(H,17,20)(H,21,22)(H4,15,16,18,19).
What are the key properties of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid has a molecular weight of 333.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23886491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).