1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea

C16H18N4O3 — CID 74231193

IUPAC1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)cn1
InChIInChI=1S/C16H18N4O3/c1-10-5-14-15(23-4-3-22-14)6-13(10)20-16(21)19-9-12-8-17-11(2)7-18-12/h5-8H,3-4,9H2,1-2H3,(H2,19,20,21)
InChIKeyJLBNGNWPULQKAT-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.19
Rot. Bonds3

About 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea (PubChem CID 74231193) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
PubChem CID74231193
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)cn1
InChIInChI=1S/C16H18N4O3/c1-10-5-14-15(23-4-3-22-14)6-13(10)20-16(21)19-9-12-8-17-11(2)7-18-12/h5-8H,3-4,9H2,1-2H3,(H2,19,20,21)
InChIKeyJLBNGNWPULQKAT-UHFFFAOYSA-N
XLogP2.19
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 74248536
1-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 115168904
1-(3-methyl-1,2-oxazol-5-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 167862543
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
CID 118769080
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 72874267
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-pyrazin-2-ylpropan-2-yl)urea
CID 118764985
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287
1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 72931092
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
1-[4-(aminomethyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 62848325
1-[6-[2-(dimethylamino)ethoxy]-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(5-methylpyrazin-2-yl)urea
CID 11516288

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea (CID 74231193) is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea is Cc1cnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)cn1.
What is the InChIKey of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea?
The InChIKey is JLBNGNWPULQKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-5-14-15(23-4-3-22-14)6-13(10)20-16(21)19-9-12-8-17-11(2)7-18-12/h5-8H,3-4,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea?
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea has a molecular weight of 314.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 74231193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).