N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide

C13H17N9O3 — CID 57159827

IUPACN-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)(NC(=O)C=C)Nc1nc(N)nc(N)n1
InChIInChI=1S/C13H17N9O3/c1-4-7(23)19-13(20-8(24)5-2,21-9(25)6-3)22-12-17-10(14)16-11(15)18-12/h4-6H,1-3H2,(H,19,23)(H,20,24)(H,21,25)(H5,14,15,16,17,18,22)
InChIKeySNXGXJPQABRHKH-UHFFFAOYSA-N
MW347.34 g/mol
LogP-2.03
Rot. Bonds8

About N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide

N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 57159827) has the molecular formula C13H17N9O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID57159827
Molecular FormulaC13H17N9O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC NameN-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)(NC(=O)C=C)Nc1nc(N)nc(N)n1
InChIInChI=1S/C13H17N9O3/c1-4-7(23)19-13(20-8(24)5-2,21-9(25)6-3)22-12-17-10(14)16-11(15)18-12/h4-6H,1-3H2,(H,19,23)(H,20,24)(H,21,25)(H5,14,15,16,17,18,22)
InChIKeySNXGXJPQABRHKH-UHFFFAOYSA-N
XLogP-2.03
TPSA190.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Trisacrylamido-1,3,5-triazine
CID 11500216
Acryl-Melamin
CID 22235146
Melamine triacrylamide
CID 69606681
N-{[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methyl}prop-2-enamide
CID 19098004
Prop-2-enamide;1,3,5-triazine-2,4,6-triamine
CID 21162911
N-(4,6-diamino-1,3,5-triazin-2-yl)-N-prop-2-enoylprop-2-enamide
CID 21464697
N,N'-(6-Amino-1,3,5-triazine-2,4-diyl)di(prop-2-enamide)
CID 71353533
N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide;hydrate
CID 139896213
N-[[[4,6-bis[(prop-2-enoylamino)methylamino]-1,3,5-triazin-2-yl]amino]methyl]prop-2-enamide
CID 140363800
Oxaldehyde;prop-2-enamide;1,3,5-triazine-2,4,6-triamine
CID 157775746
N-carbamoylprop-2-enamide;1,3,5-triazine-2,4,6-triamine;urea
CID 157954196
Formaldehyde;prop-2-enamide;1,3,5-triazine-2,4,6-triamine
CID 158675404

Frequently Asked Questions

What is the IUPAC name of N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide (CID 57159827) is N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NC(NC(=O)C=C)(NC(=O)C=C)Nc1nc(N)nc(N)n1.
What is the InChIKey of N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is SNXGXJPQABRHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9O3/c1-4-7(23)19-13(20-8(24)5-2,21-9(25)6-3)22-12-17-10(14)16-11(15)18-12/h4-6H,1-3H2,(H,19,23)(H,20,24)(H,21,25)(H5,14,15,16,17,18,22).
What are the key properties of N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide?
N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 347.34 g/mol, XLogP of -2.03, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]-bis(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 57159827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).