CID 58779906

C9H16N6O3 — CID 58779906

IUPAC—
SMILES[CH]N(OC)c1nc(NCOC)nc(NCOC)n1
InChIInChI=1S/C9H16N6O3/c1-15(18-4)9-13-7(10-5-16-2)12-8(14-9)11-6-17-3/h1H,5-6H2,2-4H3,(H2,10,11,12,13,14)
InChIKeyOBVMMXGGAFNVAY-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.06
Rot. Bonds8

About CID 58779906

CID 58779906 (PubChem CID 58779906) has the molecular formula C9H16N6O3 and a molecular weight of 256.27 g/mol.

Molecular Properties

Compound NameCID 58779906
PubChem CID58779906
Molecular FormulaC9H16N6O3
Molecular Weight256.27 g/mol
Exact Mass256.13
IUPAC Name—
SMILES[CH]N(OC)c1nc(NCOC)nc(NCOC)n1
InChIInChI=1S/C9H16N6O3/c1-15(18-4)9-13-7(10-5-16-2)12-8(14-9)11-6-17-3/h1H,5-6H2,2-4H3,(H2,10,11,12,13,14)
InChIKeyOBVMMXGGAFNVAY-UHFFFAOYSA-N
XLogP-0.06
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-methoxy-4-N-(methoxymethyl)-2-N,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 89060063
2-N-methoxy-2-N,6-N-dimethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90175598
1-[methoxymethyl-[4-(methoxymethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]ethanol
CID 67518530
4-N-ethyl-2-N-(methoxymethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 59931591
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 29128239
4-N-cyclohexyl-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 118432233
2-N,2-N-diethyl-4-N-(2-methoxyethyl)-6-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 80766275
(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 74767750
2-N-(2-methoxyethyl)-2-N,4-N,4-N-trimethyl-6-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 80795524
2,2,2-trimethoxyethyl prop-2-enoate;2-N,2-N,4-N-tris(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 67920116
6-chloro-2-N,4-N-bis(prop-2-ynyl)-1,3,5-triazine-2,4-diamine;ethoxyethane;N-methoxymethanamine;bis(2-N-methoxy-2-N-methyl-4-N,6-N-bis(prop-2-ynyl)-1,3,5-triazine-2,4,6-triamine);prop-2-yn-1-amine;2,4,6-trichloro-1,3,5-triazine;tetrahydrochloride
CID 159191167
2-N,2-N-dimethyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90159200

Frequently Asked Questions

What is the IUPAC name of CID 58779906?
The IUPAC name of CID 58779906 (CID 58779906) is not available.
What is the SMILES notation for CID 58779906?
The canonical SMILES for CID 58779906 is [CH]N(OC)c1nc(NCOC)nc(NCOC)n1.
What is the InChIKey of CID 58779906?
The InChIKey is OBVMMXGGAFNVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O3/c1-15(18-4)9-13-7(10-5-16-2)12-8(14-9)11-6-17-3/h1H,5-6H2,2-4H3,(H2,10,11,12,13,14).
What are the key properties of CID 58779906?
CID 58779906 has a molecular weight of 256.27 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58779906 is sourced from PubChem (CID 58779906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).