N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate

C6H10N6O2 — CID 139896213

IUPACN-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate
SMILESC=CC(=O)Nc1nc(N)nc(N)n1.O
InChIInChI=1S/C6H8N6O.H2O/c1-2-3(13)9-6-11-4(7)10-5(8)12-6;/h2H,1H2,(H5,7,8,9,10,11,12,13);1H2
InChIKeyYZBMAPAIFWBNKF-UHFFFAOYSA-N
MW198.19 g/mol
LogP-1.66
Rot. Bonds2

About N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate

N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate (PubChem CID 139896213) has the molecular formula C6H10N6O2 and a molecular weight of 198.19 g/mol. Its IUPAC name is N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate.

Molecular Properties

Compound NameN-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate
PubChem CID139896213
Molecular FormulaC6H10N6O2
Molecular Weight198.19 g/mol
Exact Mass198.09
IUPAC NameN-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate
SMILESC=CC(=O)Nc1nc(N)nc(N)n1.O
InChIInChI=1S/C6H8N6O.H2O/c1-2-3(13)9-6-11-4(7)10-5(8)12-6;/h2H,1H2,(H5,7,8,9,10,11,12,13);1H2
InChIKeyYZBMAPAIFWBNKF-UHFFFAOYSA-N
XLogP-1.66
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 5-1.66
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 N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate?
The IUPAC name of N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate (CID 139896213) is N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate.
What is the SMILES notation for N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate?
The canonical SMILES for N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate is C=CC(=O)Nc1nc(N)nc(N)n1.O.
What is the InChIKey of N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate?
The InChIKey is YZBMAPAIFWBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O.H2O/c1-2-3(13)9-6-11-4(7)10-5(8)12-6;/h2H,1H2,(H5,7,8,9,10,11,12,13);1H2.
What are the key properties of N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate?
N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate has a molecular weight of 198.19 g/mol, XLogP of -1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate is sourced from PubChem (CID 139896213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).