1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea

C14H13N3O3 — CID 6466443

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea
SMILESCc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H13N3O3/c1-9-4-5-15-13(6-9)17-14(18)16-10-2-3-11-12(7-10)20-8-19-11/h2-7H,8H2,1H3,(H2,15,16,17,18)
InChIKeyGPIRZTDUZZSLJU-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.76
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea (PubChem CID 6466443) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea
PubChem CID6466443
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea
SMILESCc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H13N3O3/c1-9-4-5-15-13(6-9)17-14(18)16-10-2-3-11-12(7-10)20-8-19-11/h2-7H,8H2,1H3,(H2,15,16,17,18)
InChIKeyGPIRZTDUZZSLJU-UHFFFAOYSA-N
XLogP2.76
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
N'-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 3149536
1-(3,4-Dimethoxyphenyl)-3-pyrazin-2-ylurea
CID 17381636
N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 756817
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)acrylamide
CID 844451
N-1,3-benzodioxol-5-yl-N'-(2-pyridinylmethyl)urea
CID 971167
Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
CID 1087209
2-(3,4-Methylenedioxyphenylamino)-6-(3-acetamidophenyl)pyrazine
CID 11501142
4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257091
US10266549, Example 258
CID 118905869
US10266549, Example 165b
CID 118906004
US10266549, Example 213
CID 118906116

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea (CID 6466443) is 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea is Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea?
The InChIKey is GPIRZTDUZZSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-4-5-15-13(6-9)17-14(18)16-10-2-3-11-12(7-10)20-8-19-11/h2-7H,8H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea has a molecular weight of 271.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-2-pyridinyl)urea is sourced from PubChem (CID 6466443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).