6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine

C23H25N3O2 — CID 16749434

IUPAC6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C23H25N3O2/c1-23(2,3)17-7-5-16(6-8-17)19-14-22(25-15-24-19)26(4)18-9-10-20-21(13-18)28-12-11-27-20/h5-10,13-15H,11-12H2,1-4H3
InChIKeyMVDVGIXKGPAUIJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.98
Rot. Bonds3

About 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine

6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine (PubChem CID 16749434) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
PubChem CID16749434
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C23H25N3O2/c1-23(2,3)17-7-5-16(6-8-17)19-14-22(25-15-24-19)26(4)18-9-10-20-21(13-18)28-12-11-27-20/h5-10,13-15H,11-12H2,1-4H3
InChIKeyMVDVGIXKGPAUIJ-UHFFFAOYSA-N
XLogP4.98
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine (CID 16749434) is 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine is CN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1.
What is the InChIKey of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine?
The InChIKey is MVDVGIXKGPAUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-23(2,3)17-7-5-16(6-8-17)19-14-22(25-15-24-19)26(4)18-9-10-20-21(13-18)28-12-11-27-20/h5-10,13-15H,11-12H2,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine?
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine has a molecular weight of 375.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 16749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).