2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile

C29H36N6O2 — CID 164533718

About 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile

2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile (PubChem CID 164533718) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile
• PubChem CID: 164533718
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile
• SMILES: CCN(CC)CCCOc1c(C)cc(Nc2ncc(C#N)c(N3OCC[C@H]3c3ccccc3)n2)cc1C
• InChI: InChI=1S/C29H36N6O2/c1-5-34(6-2)14-10-15-36-27-21(3)17-25(18-22(27)4)32-29-31-20-24(19-30)28(33-29)35-26(13-16-37-35)23-11-8-7-9-12-23/h7-9,11-12,17-18,20,26H,5-6,10,13-16H2,1-4H3,(H,31,32,33)/t26-/m0/s1
• InChIKey: NODIZTDQZVIOKR-SANMLTNESA-N
• XLogP: 5.70
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile (CID 164533718) is 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile is CCN(CC)CCCOc1c(C)cc(Nc2ncc(C#N)c(N3OCC[C@H]3c3ccccc3)n2)cc1C.

What is the InChIKey of 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile?

The InChIKey is NODIZTDQZVIOKR-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N6O2/c1-5-34(6-2)14-10-15-36-27-21(3)17-25(18-22(27)4)32-29-31-20-24(19-30)28(33-29)35-26(13-16-37-35)23-11-8-7-9-12-23/h7-9,11-12,17-18,20,26H,5-6,10,13-16H2,1-4H3,(H,31,32,33)/t26-/m0/s1.

What are the key properties of 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile?

2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 500.65 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(diethylamino)propoxy]-3,5-dimethylanilino]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 164533718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).