N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane

C30H44N4O — CID 91564870

About N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane

N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane (PubChem CID 91564870) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane
• PubChem CID: 91564870
• Molecular Formula: C30H44N4O
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.35
• IUPAC Name: N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane
• SMILES: CC.CC.CCc1nc(Nc2ccc(C)cc2C)nc(N2CCc3ccccc3C2C)c1COC
• InChI: InChI=1S/C26H32N4O.2C2H6/c1-6-23-22(16-31-5)25(30-14-13-20-9-7-8-10-21(20)19(30)4)29-26(27-23)28-24-12-11-17(2)15-18(24)3;2*1-2/h7-12,15,19H,6,13-14,16H2,1-5H3,(H,27,28,29);2*1-2H3
• InChIKey: UYKIGNZUCRABEC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane?

The IUPAC name of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane (CID 91564870) is N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane.

What is the SMILES notation for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane?

The canonical SMILES for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane is CC.CC.CCc1nc(Nc2ccc(C)cc2C)nc(N2CCc3ccccc3C2C)c1COC.

What is the InChIKey of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane?

The InChIKey is UYKIGNZUCRABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.2C2H6/c1-6-23-22(16-31-5)25(30-14-13-20-9-7-8-10-21(20)19(30)4)29-26(27-23)28-24-12-11-17(2)15-18(24)3;2*1-2/h7-12,15,19H,6,13-14,16H2,1-5H3,(H,27,28,29);2*1-2H3.

What are the key properties of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane?

N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane has a molecular weight of 476.71 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 91564870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).