2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one

C30H40N4O3 — CID 163222368

About 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one

2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one (PubChem CID 163222368) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one
• PubChem CID: 163222368
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one
• SMILES: C=C(NC1c2ccccc2OC(C)C1C)c1ccc(OCC)c(CN2C(=O)CC(CC)(CC)N=C2N)c1
• InChI: InChI=1S/C30H40N4O3/c1-7-30(8-2)17-27(35)34(29(31)33-30)18-23-16-22(14-15-25(23)36-9-3)20(5)32-28-19(4)21(6)37-26-13-11-10-12-24(26)28/h10-16,19,21,28,32H,5,7-9,17-18H2,1-4,6H3,(H2,31,33)
• InChIKey: APDDTEFFJVFMHY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 89.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one?

The IUPAC name of 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one (CID 163222368) is 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one.

What is the SMILES notation for 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one?

The canonical SMILES for 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one is C=C(NC1c2ccccc2OC(C)C1C)c1ccc(OCC)c(CN2C(=O)CC(CC)(CC)N=C2N)c1.

What is the InChIKey of 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one?

The InChIKey is APDDTEFFJVFMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-7-30(8-2)17-27(35)34(29(31)33-30)18-23-16-22(14-15-25(23)36-9-3)20(5)32-28-19(4)21(6)37-26-13-11-10-12-24(26)28/h10-16,19,21,28,32H,5,7-9,17-18H2,1-4,6H3,(H2,31,33).

What are the key properties of 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one?

2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one has a molecular weight of 504.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[5-[1-[(2,3-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]ethenyl]-2-ethoxyphenyl]methyl]-6,6-diethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 163222368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).