N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide

C12H12N6O — CID 131876477

IUPACN-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(N)nc(N)n2)c1
InChIInChI=1S/C12H12N6O/c1-2-9(19)15-8-5-3-4-7(6-8)10-16-11(13)18-12(14)17-10/h2-6H,1H2,(H,15,19)(H4,13,14,16,17,18)
InChIKeyDKXVGWGJXSWGJZ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.83
Rot. Bonds3

About N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide

N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide (PubChem CID 131876477) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
PubChem CID131876477
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC NameN-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(N)nc(N)n2)c1
InChIInChI=1S/C12H12N6O/c1-2-9(19)15-8-5-3-4-7(6-8)10-16-11(13)18-12(14)17-10/h2-6H,1H2,(H,15,19)(H4,13,14,16,17,18)
InChIKeyDKXVGWGJXSWGJZ-UHFFFAOYSA-N
XLogP0.83
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.83
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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Related Compounds

N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-[3-(2-amino-4-methylquinolin-7-yl)phenyl]prop-2-enamide
CID 162527695
N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide
CID 166915143
N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526691
N-[3-(2-aminoquinazolin-7-yl)phenyl]prop-2-enamide;N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526689
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
CID 175419875
N-[3-[3-(methylamino)quinoxalin-6-yl]phenyl]prop-2-enamide
CID 162527697
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 134264530

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide (CID 131876477) is N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(N)nc(N)n2)c1.
What is the InChIKey of N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide?
The InChIKey is DKXVGWGJXSWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-2-9(19)15-8-5-3-4-7(6-8)10-16-11(13)18-12(14)17-10/h2-6H,1H2,(H,15,19)(H4,13,14,16,17,18).
What are the key properties of N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide?
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide has a molecular weight of 256.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 131876477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).