5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine

C17H15N3O3 — CID 3232953

IUPAC5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-20(9-13-3-2-6-21-13)17-14(8-18-10-19-17)12-4-5-15-16(7-12)23-11-22-15/h2-8,10H,9,11H2,1H3
InChIKeyGXZWRFOYMNJVFA-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.10
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine (PubChem CID 3232953) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine
PubChem CID3232953
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-20(9-13-3-2-6-21-13)17-14(8-18-10-19-17)12-4-5-15-16(7-12)23-11-22-15/h2-8,10H,9,11H2,1H3
InChIKeyGXZWRFOYMNJVFA-UHFFFAOYSA-N
XLogP3.10
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine (CID 3232953) is 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine is CN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine?
The InChIKey is GXZWRFOYMNJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20(9-13-3-2-6-21-13)17-14(8-18-10-19-17)12-4-5-15-16(7-12)23-11-22-15/h2-8,10H,9,11H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine has a molecular weight of 309.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 3232953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).