1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea

C18H21N5O3 — CID 91967171

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N5O3/c24-18(22-13-3-4-15-16(11-13)26-10-9-25-15)20-12-14-5-6-19-17(21-14)23-7-1-2-8-23/h3-6,11H,1-2,7-10,12H2,(H2,20,22,24)
InChIKeyGLYCWKJECWFNDA-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 91967171) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
PubChem CID91967171
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N5O3/c24-18(22-13-3-4-15-16(11-13)26-10-9-25-15)20-12-14-5-6-19-17(21-14)23-7-1-2-8-23/h3-6,11H,1-2,7-10,12H2,(H2,20,22,24)
InChIKeyGLYCWKJECWFNDA-UHFFFAOYSA-N
XLogP2.17
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967527
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967155
1-(3-methylphenyl)-3-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967391
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
1-(2,6-difluorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122353062
1-(2-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
CID 121196049
N-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300487
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302803
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (CID 91967171) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is O=C(NCc1ccnc(N2CCCC2)n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is GLYCWKJECWFNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(22-13-3-4-15-16(11-13)26-10-9-25-15)20-12-14-5-6-19-17(21-14)23-7-1-2-8-23/h3-6,11H,1-2,7-10,12H2,(H2,20,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 91967171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).