1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane

C16H24N6O2 — CID 144784494

IUPAC1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
SMILESCC.Cc1cccc(N(N)C(=O)NN)c1COc1nccnc1C
InChIInChI=1S/C14H18N6O2.C2H6/c1-9-4-3-5-12(20(16)14(21)19-15)11(9)8-22-13-10(2)17-6-7-18-13;1-2/h3-7H,8,15-16H2,1-2H3,(H,19,21);1-2H3
InChIKeyXDODGQKRCZAMJP-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.96
Rot. Bonds4

About 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane

1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane (PubChem CID 144784494) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane.

Molecular Properties

Compound Name1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
PubChem CID144784494
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
SMILESCC.Cc1cccc(N(N)C(=O)NN)c1COc1nccnc1C
InChIInChI=1S/C14H18N6O2.C2H6/c1-9-4-3-5-12(20(16)14(21)19-15)11(9)8-22-13-10(2)17-6-7-18-13;1-2/h3-7H,8,15-16H2,1-2H3,(H,19,21);1-2H3
InChIKeyXDODGQKRCZAMJP-UHFFFAOYSA-N
XLogP1.96
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
CID 144785152
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
CID 144784940
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[3-methyl-2-[[4-(5-methyl-2-pyridinyl)-1,3-thiazol-2-yl]oxymethyl]phenyl]urea
CID 144783503
1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
CID 144783523
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane?
The IUPAC name of 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane (CID 144784494) is 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane.
What is the SMILES notation for 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane?
The canonical SMILES for 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane is CC.Cc1cccc(N(N)C(=O)NN)c1COc1nccnc1C.
What is the InChIKey of 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane?
The InChIKey is XDODGQKRCZAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2.C2H6/c1-9-4-3-5-12(20(16)14(21)19-15)11(9)8-22-13-10(2)17-6-7-18-13;1-2/h3-7H,8,15-16H2,1-2H3,(H,19,21);1-2H3.
What are the key properties of 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane?
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane has a molecular weight of 332.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane is sourced from PubChem (CID 144784494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).