2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea

C12H18N6O — CID 80527134

IUPAC2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
SMILESCCc1nnc(NCCNC(N)=O)c(C#N)c1CC
InChIInChI=1S/C12H18N6O/c1-3-8-9(7-13)11(18-17-10(8)4-2)15-5-6-16-12(14)19/h3-6H2,1-2H3,(H,15,18)(H3,14,16,19)
InChIKeyTVEBEBVXLZKOAN-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.55
Rot. Bonds6

About 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea

2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea (PubChem CID 80527134) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
PubChem CID80527134
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
SMILESCCc1nnc(NCCNC(N)=O)c(C#N)c1CC
InChIInChI=1S/C12H18N6O/c1-3-8-9(7-13)11(18-17-10(8)4-2)15-5-6-16-12(14)19/h3-6H2,1-2H3,(H,15,18)(H3,14,16,19)
InChIKeyTVEBEBVXLZKOAN-UHFFFAOYSA-N
XLogP0.55
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethyl]carbamate
CID 103756562
5-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]pentanamide
CID 106236890
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N,N-dimethylpropanamide
CID 80510567
4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
CID 80508019
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
methyl 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]acetate
CID 80509437
5,6-diethyl-3-(2-ethylsulfinylethylamino)pyridazine-4-carbonitrile
CID 115693824
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N-methylacetamide
CID 80509499
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-2,2-dimethylpropanoic acid
CID 115427688
3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 80514396
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
5,6-diethyl-3-(5-methylhexylamino)pyridazine-4-carbonitrile
CID 115325591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea?
The IUPAC name of 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea (CID 80527134) is 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea.
What is the SMILES notation for 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea?
The canonical SMILES for 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea is CCc1nnc(NCCNC(N)=O)c(C#N)c1CC.
What is the InChIKey of 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea?
The InChIKey is TVEBEBVXLZKOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-3-8-9(7-13)11(18-17-10(8)4-2)15-5-6-16-12(14)19/h3-6H2,1-2H3,(H,15,18)(H3,14,16,19).
What are the key properties of 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea?
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea has a molecular weight of 262.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea is sourced from PubChem (CID 80527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).