1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea

C17H18N4O3 — CID 146138921

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea
SMILESCc1nccc(NC(=O)NC2(c3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C17H18N4O3/c1-11-18-7-4-15(19-11)20-16(22)21-17(5-6-17)12-2-3-13-14(10-12)24-9-8-23-13/h2-4,7,10H,5-6,8-9H2,1H3,(H2,18,19,20,21,22)
InChIKeyPZJFIDPEAXFOFJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.37
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea (PubChem CID 146138921) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea
PubChem CID146138921
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea
SMILESCc1nccc(NC(=O)NC2(c3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C17H18N4O3/c1-11-18-7-4-15(19-11)20-16(22)21-17(5-6-17)12-2-3-13-14(10-12)24-9-8-23-13/h2-4,7,10H,5-6,8-9H2,1H3,(H2,18,19,20,21,22)
InChIKeyPZJFIDPEAXFOFJ-UHFFFAOYSA-N
XLogP2.37
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(pyridin-2-ylmethyl)urea
CID 113215953
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
1-(3,4-difluorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216084
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 113216057
1-(3-chloro-4-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216031
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea
CID 113215989
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetamide
CID 146106549
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pentanamide
CID 113091240
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113215932
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2,2-diphenylacetamide
CID 113091265

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea (CID 146138921) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea is Cc1nccc(NC(=O)NC2(c3ccc4c(c3)OCCO4)CC2)n1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea?
The InChIKey is PZJFIDPEAXFOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-18-7-4-15(19-11)20-16(22)21-17(5-6-17)12-2-3-13-14(10-12)24-9-8-23-13/h2-4,7,10H,5-6,8-9H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea has a molecular weight of 326.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea is sourced from PubChem (CID 146138921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).