1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C17H21N5O3 — CID 51083675

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESCC(NC(=O)NCCNc1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N5O3/c1-12(13-3-4-14-15(11-13)25-10-9-24-14)22-17(23)21-8-7-20-16-18-5-2-6-19-16/h2-6,11-12H,7-10H2,1H3,(H,18,19,20)(H2,21,22,23)
InChIKeyJKRQKTBLQLJBRJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.72
Rot. Bonds6

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 51083675) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID51083675
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESCC(NC(=O)NCCNc1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N5O3/c1-12(13-3-4-14-15(11-13)25-10-9-24-14)22-17(23)21-8-7-20-16-18-5-2-6-19-16/h2-6,11-12H,7-10H2,1H3,(H,18,19,20)(H2,21,22,23)
InChIKeyJKRQKTBLQLJBRJ-UHFFFAOYSA-N
XLogP1.72
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94028425
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 51083675) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is CC(NC(=O)NCCNc1ncccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is JKRQKTBLQLJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(13-3-4-14-15(11-13)25-10-9-24-14)22-17(23)21-8-7-20-16-18-5-2-6-19-16/h2-6,11-12H,7-10H2,1H3,(H,18,19,20)(H2,21,22,23).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 343.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 51083675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).