1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea

C19H25N7O2 — CID 23646829

IUPAC1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea
SMILESCOc1cc(CN(C)CCN(C)C)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H25N7O2/c1-25(2)7-8-26(3)13-14-5-6-16(17(9-14)28-4)23-19(27)24-18-12-21-15(10-20)11-22-18/h5-6,9,11-12H,7-8,13H2,1-4H3,(H2,22,23,24,27)
InChIKeyTWDYAKXHJAHZGF-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.99
Rot. Bonds8

About 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea

1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea (PubChem CID 23646829) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea.

Molecular Properties

Compound Name1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea
PubChem CID23646829
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea
SMILESCOc1cc(CN(C)CCN(C)C)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H25N7O2/c1-25(2)7-8-26(3)13-14-5-6-16(17(9-14)28-4)23-19(27)24-18-12-21-15(10-20)11-22-18/h5-6,9,11-12H,7-8,13H2,1-4H3,(H2,22,23,24,27)
InChIKeyTWDYAKXHJAHZGF-UHFFFAOYSA-N
XLogP1.99
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea?
The IUPAC name of 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea (CID 23646829) is 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea.
What is the SMILES notation for 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea?
The canonical SMILES for 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea is COc1cc(CN(C)CCN(C)C)ccc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea?
The InChIKey is TWDYAKXHJAHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-25(2)7-8-26(3)13-14-5-6-16(17(9-14)28-4)23-19(27)24-18-12-21-15(10-20)11-22-18/h5-6,9,11-12H,7-8,13H2,1-4H3,(H2,22,23,24,27).
What are the key properties of 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea?
1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea has a molecular weight of 383.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyanopyrazin-2-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]urea is sourced from PubChem (CID 23646829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).