3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C25H26N4O3 — CID 53009874

IUPAC3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1
InChIInChI=1S/C25H26N4O3/c30-25(29-20-9-10-22-23(14-20)32-12-11-31-22)18-6-4-5-17(13-18)21-15-24(27-16-26-21)28-19-7-2-1-3-8-19/h4-6,9-10,13-16,19H,1-3,7-8,11-12H2,(H,29,30)(H,26,27,28)
InChIKeyLQQCTQUMORZFFV-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.91
Rot. Bonds5

About 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 53009874) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID53009874
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1
InChIInChI=1S/C25H26N4O3/c30-25(29-20-9-10-22-23(14-20)32-12-11-31-22)18-6-4-5-17(13-18)21-15-24(27-16-26-21)28-19-7-2-1-3-8-19/h4-6,9-10,13-16,19H,1-3,7-8,11-12H2,(H,29,30)(H,26,27,28)
InChIKeyLQQCTQUMORZFFV-UHFFFAOYSA-N
XLogP4.91
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
CID 53009873
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-thiazol-2-yl)benzamide
CID 110372177
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816257
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
6-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,6-dicarboxamide
CID 109093973
3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 43333468
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385878
N-[6-(cyclohexylamino)-3-pyridinyl]-3-methylbenzamide
CID 113010050

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 53009874) is 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1.
What is the InChIKey of 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is LQQCTQUMORZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-25(29-20-9-10-22-23(14-20)32-12-11-31-22)18-6-4-5-17(13-18)21-15-24(27-16-26-21)28-19-7-2-1-3-8-19/h4-6,9-10,13-16,19H,1-3,7-8,11-12H2,(H,29,30)(H,26,27,28).
What are the key properties of 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 430.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 53009874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).