4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid

C14H15ClN6O3 — CID 59440826

IUPAC4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESNC(=O)c1ccc(Nc2nc(Cl)nc(NCCCC(=O)O)n2)cc1
InChIInChI=1S/C14H15ClN6O3/c15-12-19-13(17-7-1-2-10(22)23)21-14(20-12)18-9-5-3-8(4-6-9)11(16)24/h3-6H,1-2,7H2,(H2,16,24)(H,22,23)(H2,17,18,19,20,21)
InChIKeyZAVHHXXGGNMZAJ-UHFFFAOYSA-N
MW350.77 g/mol
LogP1.64
Rot. Bonds8

About 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid

4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid (PubChem CID 59440826) has the molecular formula C14H15ClN6O3 and a molecular weight of 350.77 g/mol. Its IUPAC name is 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
PubChem CID59440826
Molecular FormulaC14H15ClN6O3
Molecular Weight350.77 g/mol
Exact Mass350.09
IUPAC Name4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESNC(=O)c1ccc(Nc2nc(Cl)nc(NCCCC(=O)O)n2)cc1
InChIInChI=1S/C14H15ClN6O3/c15-12-19-13(17-7-1-2-10(22)23)21-14(20-12)18-9-5-3-8(4-6-9)11(16)24/h3-6H,1-2,7H2,(H2,16,24)(H,22,23)(H2,17,18,19,20,21)
InChIKeyZAVHHXXGGNMZAJ-UHFFFAOYSA-N
XLogP1.64
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid (CID 59440826) is 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid is NC(=O)c1ccc(Nc2nc(Cl)nc(NCCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The InChIKey is ZAVHHXXGGNMZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O3/c15-12-19-13(17-7-1-2-10(22)23)21-14(20-12)18-9-5-3-8(4-6-9)11(16)24/h3-6H,1-2,7H2,(H2,16,24)(H,22,23)(H2,17,18,19,20,21).
What are the key properties of 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid has a molecular weight of 350.77 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid is sourced from PubChem (CID 59440826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).