N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide

C17H18N4O4 — CID 122160901

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1CCC(Oc2ccncn2)C1
InChIInChI=1S/C17H18N4O4/c22-17(19-8-12-1-2-14-15(7-12)24-11-23-14)21-6-4-13(9-21)25-16-3-5-18-10-20-16/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,22)
InChIKeyFMDCWPHQTJTYRW-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.57
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide (PubChem CID 122160901) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
PubChem CID122160901
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1CCC(Oc2ccncn2)C1
InChIInChI=1S/C17H18N4O4/c22-17(19-8-12-1-2-14-15(7-12)24-11-23-14)21-6-4-13(9-21)25-16-3-5-18-10-20-16/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,22)
InChIKeyFMDCWPHQTJTYRW-UHFFFAOYSA-N
XLogP1.57
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazin-2-yloxypyrrolidine-1-carboxamide
CID 91626716
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazin-2-yloxypiperidine-1-carboxamide
CID 91627929
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261615
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122161050
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-ethyl-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260044
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005
N-propyl-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260053
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
(3R)-3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 95135179
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-cyclopentyloxy-4-pyridinyl)methyl]urea
CID 38276842

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide (CID 122160901) is N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)N1CCC(Oc2ccncn2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide?
The InChIKey is FMDCWPHQTJTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(19-8-12-1-2-14-15(7-12)24-11-23-14)21-6-4-13(9-21)25-16-3-5-18-10-20-16/h1-3,5,7,10,13H,4,6,8-9,11H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide is sourced from PubChem (CID 122160901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).