3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride

C6H9ClN6O — CID 130015511

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride
SMILESNc1nc(N)nc(NCCC(=O)Cl)n1
InChIInChI=1S/C6H9ClN6O/c7-3(14)1-2-10-6-12-4(8)11-5(9)13-6/h1-2H2,(H5,8,9,10,11,12,13)
InChIKeyOGZKATDMDYUSMP-UHFFFAOYSA-N
MW216.63 g/mol
LogP-0.40
Rot. Bonds4

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride (PubChem CID 130015511) has the molecular formula C6H9ClN6O and a molecular weight of 216.63 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride
PubChem CID130015511
Molecular FormulaC6H9ClN6O
Molecular Weight216.63 g/mol
Exact Mass216.05
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride
SMILESNc1nc(N)nc(NCCC(=O)Cl)n1
InChIInChI=1S/C6H9ClN6O/c7-3(14)1-2-10-6-12-4(8)11-5(9)13-6/h1-2H2,(H5,8,9,10,11,12,13)
InChIKeyOGZKATDMDYUSMP-UHFFFAOYSA-N
XLogP-0.40
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-6-hydrazinyl-1,3,5-triazin-2-yl)amino]propanoic acid
CID 25243680
2-N-(3-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 44590289
methyl 3-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80798765
1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-3-hydroxypropan-2-one
CID 130130941
12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
CID 139959880
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl 2-methylprop-2-enoate
CID 23463406
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;hydrochloride
CID 158256516
5-[[4-amino-6-[5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]pentylamino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460807
deuterio-[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol
CID 175951264
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane
CID 88519304
2-N-butyl-1,3,5-triazine-2,4,6-triamine;pentane
CID 142941534
3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 113411167

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride (CID 130015511) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride is Nc1nc(N)nc(NCCC(=O)Cl)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride?
The InChIKey is OGZKATDMDYUSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN6O/c7-3(14)1-2-10-6-12-4(8)11-5(9)13-6/h1-2H2,(H5,8,9,10,11,12,13).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride?
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride has a molecular weight of 216.63 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride is sourced from PubChem (CID 130015511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).