3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide

C27H33FN4O3 — CID 166707566

About 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide

3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 166707566) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 166707566
• Molecular Formula: C27H33FN4O3
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.25
• IUPAC Name: 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: COCC[C@H](c1cccc(C(=O)N[C@@H]2c3cc(F)ccc3C[C@H]2C)c1)N1C(=O)CC(C)(C)N=C1N
• InChI: InChI=1S/C27H33FN4O3/c1-16-12-17-8-9-20(28)14-21(17)24(16)30-25(34)19-7-5-6-18(13-19)22(10-11-35-4)32-23(33)15-27(2,3)31-26(32)29/h5-9,13-14,16,22,24H,10-12,15H2,1-4H3,(H2,29,31)(H,30,34)/t16-,22-,24+/m1/s1
• InChIKey: MCSDVIDXGPGXJN-OAEOJWKDSA-N
• XLogP: 3.89
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The IUPAC name of 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide (CID 166707566) is 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide.

What is the SMILES notation for 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The canonical SMILES for 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide is COCC[C@H](c1cccc(C(=O)N[C@@H]2c3cc(F)ccc3C[C@H]2C)c1)N1C(=O)CC(C)(C)N=C1N.

What is the InChIKey of 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The InChIKey is MCSDVIDXGPGXJN-OAEOJWKDSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-16-12-17-8-9-20(28)14-21(17)24(16)30-25(34)19-7-5-6-18(13-19)22(10-11-35-4)32-23(33)15-27(2,3)31-26(32)29/h5-9,13-14,16,22,24H,10-12,15H2,1-4H3,(H2,29,31)(H,30,34)/t16-,22-,24+/m1/s1.

What are the key properties of 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 480.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 166707566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).