3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol

C29H40N4O4 — CID 163222202

About 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol (PubChem CID 163222202) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol
• PubChem CID: 163222202
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol
• SMILES: CCC(C)(CC)Oc1ccc(C(N)=O)cc1CN1C(=O)CC(C)(C)N=C1N.OC1Cc2ccccc2C1
• InChI: InChI=1S/C20H30N4O3.C9H10O/c1-6-20(5,7-2)27-15-9-8-13(17(21)26)10-14(15)12-24-16(25)11-19(3,4)23-18(24)22;10-9-5-7-3-1-2-4-8(7)6-9/h8-10H,6-7,11-12H2,1-5H3,(H2,21,26)(H2,22,23);1-4,9-10H,5-6H2
• InChIKey: UVVOOBVVAHRHOR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 131.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol?

The IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol (CID 163222202) is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol.

What is the SMILES notation for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol?

The canonical SMILES for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol is CCC(C)(CC)Oc1ccc(C(N)=O)cc1CN1C(=O)CC(C)(C)N=C1N.OC1Cc2ccccc2C1.

What is the InChIKey of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol?

The InChIKey is UVVOOBVVAHRHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.C9H10O/c1-6-20(5,7-2)27-15-9-8-13(17(21)26)10-14(15)12-24-16(25)11-19(3,4)23-18(24)22;10-9-5-7-3-1-2-4-8(7)6-9/h8-10H,6-7,11-12H2,1-5H3,(H2,21,26)(H2,22,23);1-4,9-10H,5-6H2.

What are the key properties of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol?

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol has a molecular weight of 508.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 163222202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).