2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane

C31H42N6O2 — CID 161415423

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane (PubChem CID 161415423) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane.

Molecular Properties

• Compound Name: 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane
• PubChem CID: 161415423
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane
• SMILES: C.Cc1ccc(-c2cncnc2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
• InChI: InChI=1S/C30H38N6O2.CH4/c1-22(2)8-7-13-33-29(37)19-35(28-14-24(12-11-23(28)3)27-15-31-21-32-16-27)20-30(38)34(4)36-17-25-9-5-6-10-26(25)18-36;/h5-6,9-12,14-16,21-22H,7-8,13,17-20H2,1-4H3,(H,33,37);1H4
• InChIKey: VWAFXVSUOFMVRP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane?

The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane (CID 161415423) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane.

What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane?

The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane is C.Cc1ccc(-c2cncnc2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.

What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane?

The InChIKey is VWAFXVSUOFMVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2.CH4/c1-22(2)8-7-13-33-29(37)19-35(28-14-24(12-11-23(28)3)27-15-31-21-32-16-27)20-30(38)34(4)36-17-25-9-5-6-10-26(25)18-36;/h5-6,9-12,14-16,21-22H,7-8,13,17-20H2,1-4H3,(H,33,37);1H4.

What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane?

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane has a molecular weight of 530.72 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane is sourced from PubChem (CID 161415423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).