N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride

C29H40ClN5O2 — CID 175754165

About N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride

N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 175754165) has the molecular formula C29H40ClN5O2 and a molecular weight of 526.13 g/mol. Its IUPAC name is N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride
• PubChem CID: 175754165
• Molecular Formula: C29H40ClN5O2
• Molecular Weight: 526.13 g/mol
• Exact Mass: 525.29
• IUPAC Name: N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride
• SMILES: CCN(CC)CCCOc1c(C)cc(Nc2ncc(C)c(N3OCCC3c3ccccc3)n2)cc1C.Cl
• InChI: InChI=1S/C29H39N5O2.ClH/c1-6-33(7-2)15-11-16-35-27-21(3)18-25(19-22(27)4)31-29-30-20-23(5)28(32-29)34-26(14-17-36-34)24-12-9-8-10-13-24;/h8-10,12-13,18-20,26H,6-7,11,14-17H2,1-5H3,(H,30,31,32);1H
• InChIKey: FKBAFLRKNGBUGY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.13
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride?

The IUPAC name of N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride (CID 175754165) is N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride?

The canonical SMILES for N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride is CCN(CC)CCCOc1c(C)cc(Nc2ncc(C)c(N3OCCC3c3ccccc3)n2)cc1C.Cl.

What is the InChIKey of N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride?

The InChIKey is FKBAFLRKNGBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.ClH/c1-6-33(7-2)15-11-16-35-27-21(3)18-25(19-22(27)4)31-29-30-20-23(5)28(32-29)34-26(14-17-36-34)24-12-9-8-10-13-24;/h8-10,12-13,18-20,26H,6-7,11,14-17H2,1-5H3,(H,30,31,32);1H.

What are the key properties of N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride?

N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 526.13 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-5-methyl-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 175754165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).