3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide

C27H34N4O3 — CID 170158652

About 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide (PubChem CID 170158652) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide
• PubChem CID: 170158652
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide
• SMILES: CCC1(CC)CC(=O)N(C(C)c2cccc(C(=O)N[C@@H]3c4ccccc4C[C@@]3(C)O)c2)C(N)=N1
• InChI: InChI=1S/C27H34N4O3/c1-5-27(6-2)16-22(32)31(25(28)30-27)17(3)18-11-9-12-19(14-18)24(33)29-23-21-13-8-7-10-20(21)15-26(23,4)34/h7-14,17,23,34H,5-6,15-16H2,1-4H3,(H2,28,30)(H,29,33)/t17?,23-,26-/m1/s1
• InChIKey: QMOHPAVUBHFMOI-VXGXLAQLSA-N
• XLogP: 3.63
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide?

The IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide (CID 170158652) is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide.

What is the SMILES notation for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide?

The canonical SMILES for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide is CCC1(CC)CC(=O)N(C(C)c2cccc(C(=O)N[C@@H]3c4ccccc4C[C@@]3(C)O)c2)C(N)=N1.

What is the InChIKey of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide?

The InChIKey is QMOHPAVUBHFMOI-VXGXLAQLSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-27(6-2)16-22(32)31(25(28)30-27)17(3)18-11-9-12-19(14-18)24(33)29-23-21-13-8-7-10-20(21)15-26(23,4)34/h7-14,17,23,34H,5-6,15-16H2,1-4H3,(H2,28,30)(H,29,33)/t17?,23-,26-/m1/s1.

What are the key properties of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide?

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide is sourced from PubChem (CID 170158652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).