6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid

C12H13N5O2 — CID 18369775

IUPAC6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid
SMILESC=CC(=O)O.Nc1nc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C9H9N5.C3H4O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H4,10,11,12,13,14);2H,1H2,(H,4,5)
InChIKeyNTHBRAHGAHESEZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.96
Rot. Bonds2

About 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid

6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid (PubChem CID 18369775) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid.

Molecular Properties

Compound Name6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid
PubChem CID18369775
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid
SMILESC=CC(=O)O.Nc1nc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C9H9N5.C3H4O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H4,10,11,12,13,14);2H,1H2,(H,4,5)
InChIKeyNTHBRAHGAHESEZ-UHFFFAOYSA-N
XLogP0.96
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid?
The IUPAC name of 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid (CID 18369775) is 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid.
What is the SMILES notation for 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid?
The canonical SMILES for 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid is C=CC(=O)O.Nc1nc(N)nc(-c2ccccc2)n1.
What is the InChIKey of 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid?
The InChIKey is NTHBRAHGAHESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5.C3H4O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H4,10,11,12,13,14);2H,1H2,(H,4,5).
What are the key properties of 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid?
6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid has a molecular weight of 259.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid is sourced from PubChem (CID 18369775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).