2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid

C14H14ClN5O3S — CID 23861674

IUPAC2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESNc1cc(N)nc(SCCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C14H14ClN5O3S/c15-9-2-1-7(5-8(9)13(22)23)18-12(21)3-4-24-14-19-10(16)6-11(17)20-14/h1-2,5-6H,3-4H2,(H,18,21)(H,22,23)(H4,16,17,19,20)
InChIKeyPLJLZMFDJVMRBE-UHFFFAOYSA-N
MW367.82 g/mol
LogP2.11
Rot. Bonds6

About 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid

2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid (PubChem CID 23861674) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
PubChem CID23861674
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC Name2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESNc1cc(N)nc(SCCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C14H14ClN5O3S/c15-9-2-1-7(5-8(9)13(22)23)18-12(21)3-4-24-14-19-10(16)6-11(17)20-14/h1-2,5-6H,3-4H2,(H,18,21)(H,22,23)(H4,16,17,19,20)
InChIKeyPLJLZMFDJVMRBE-UHFFFAOYSA-N
XLogP2.11
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid with MolForge

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 23833280
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
CID 23886101
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269428
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
5-[(6-amino-4,4-dimethylhexanoyl)amino]-2-chlorobenzoic acid
CID 65290954
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-chloro-5-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854719
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid (CID 23861674) is 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid is Nc1cc(N)nc(SCCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
The InChIKey is PLJLZMFDJVMRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c15-9-2-1-7(5-8(9)13(22)23)18-12(21)3-4-24-14-19-10(16)6-11(17)20-14/h1-2,5-6H,3-4H2,(H,18,21)(H,22,23)(H4,16,17,19,20).
What are the key properties of 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid?
2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid has a molecular weight of 367.82 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23861674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).