4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine

C27H25N3O3 — CID 71054316

IUPAC4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine
SMILESCOc1c(-c2ccnc(Nc3cccc(CCc4ccccc4)c3)n2)ccc2c1OCCO2
InChIInChI=1S/C27H25N3O3/c1-31-25-22(12-13-24-26(25)33-17-16-32-24)23-14-15-28-27(30-23)29-21-9-5-8-20(18-21)11-10-19-6-3-2-4-7-19/h2-9,12-15,18H,10-11,16-17H2,1H3,(H,28,29,30)
InChIKeyNGKWIVZYHSHBFT-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.45
Rot. Bonds7

About 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine

4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine (PubChem CID 71054316) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine
PubChem CID71054316
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine
SMILESCOc1c(-c2ccnc(Nc3cccc(CCc4ccccc4)c3)n2)ccc2c1OCCO2
InChIInChI=1S/C27H25N3O3/c1-31-25-22(12-13-24-26(25)33-17-16-32-24)23-14-15-28-27(30-23)29-21-9-5-8-20(18-21)11-10-19-6-3-2-4-7-19/h2-9,12-15,18H,10-11,16-17H2,1H3,(H,28,29,30)
InChIKeyNGKWIVZYHSHBFT-UHFFFAOYSA-N
XLogP5.45
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine (CID 71054316) is 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine is COc1c(-c2ccnc(Nc3cccc(CCc4ccccc4)c3)n2)ccc2c1OCCO2.
What is the InChIKey of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine?
The InChIKey is NGKWIVZYHSHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-31-25-22(12-13-24-26(25)33-17-16-32-24)23-14-15-28-27(30-23)29-21-9-5-8-20(18-21)11-10-19-6-3-2-4-7-19/h2-9,12-15,18H,10-11,16-17H2,1H3,(H,28,29,30).
What are the key properties of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine?
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine has a molecular weight of 439.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71054316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).