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

C11H18ClN5O2 — CID 100915718

IUPAC4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESCC(C)(C)Nc1nc(Cl)nc(NCCCC(=O)O)n1
InChIInChI=1S/C11H18ClN5O2/c1-11(2,3)17-10-15-8(12)14-9(16-10)13-6-4-5-7(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyCTMLHVPDXXZNPD-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.01
Rot. Bonds6

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

4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid (PubChem CID 100915718) has the molecular formula C11H18ClN5O2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
PubChem CID100915718
Molecular FormulaC11H18ClN5O2
Molecular Weight287.75 g/mol
Exact Mass287.11
IUPAC Name4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESCC(C)(C)Nc1nc(Cl)nc(NCCCC(=O)O)n1
InChIInChI=1S/C11H18ClN5O2/c1-11(2,3)17-10-15-8(12)14-9(16-10)13-6-4-5-7(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyCTMLHVPDXXZNPD-UHFFFAOYSA-N
XLogP2.01
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea
CID 159944503
N-tert-butyl-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanamide
CID 113410956
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
CID 62859297
4-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-N-cyclopropylbutanamide
CID 80836242
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]acetic acid
CID 3489053
3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-N-propylpropanamide
CID 80819257
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-N-cyclopropylbutanamide
CID 79401202
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 64574899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid (CID 100915718) is 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid is CC(C)(C)Nc1nc(Cl)nc(NCCCC(=O)O)n1.
What is the InChIKey of 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
The InChIKey is CTMLHVPDXXZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O2/c1-11(2,3)17-10-15-8(12)14-9(16-10)13-6-4-5-7(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid?
4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid has a molecular weight of 287.75 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid is sourced from PubChem (CID 100915718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).