N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide

C22H22N4O3 — CID 109262736

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cnc(NCCCc2ccccc2)nc1
InChIInChI=1S/C22H22N4O3/c27-21(26-18-8-9-19-20(13-18)29-12-11-28-19)17-14-24-22(25-15-17)23-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,26,27)(H,23,24,25)
InChIKeyCHVJHUMGQGBHLU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.54
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide (PubChem CID 109262736) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
PubChem CID109262736
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cnc(NCCCc2ccccc2)nc1
InChIInChI=1S/C22H22N4O3/c27-21(26-18-8-9-19-20(13-18)29-12-11-28-19)17-14-24-22(25-15-17)23-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,26,27)(H,23,24,25)
InChIKeyCHVJHUMGQGBHLU-UHFFFAOYSA-N
XLogP3.54
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262706
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109256854
N-(1,3-benzodioxol-5-yl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158270
N-(3,4-dichlorophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259606
N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113029836
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109194885

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide (CID 109262736) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cnc(NCCCc2ccccc2)nc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is CHVJHUMGQGBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(26-18-8-9-19-20(13-18)29-12-11-28-19)17-14-24-22(25-15-17)23-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,26,27)(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109262736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).