2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one

C28H36N4O4 — CID 170378606

About 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one

2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one (PubChem CID 170378606) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one
• PubChem CID: 170378606
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one
• SMILES: CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(O)NC4c5ccccc5OC4(C)C)cc32)C(N)=N1
• InChI: InChI=1S/C28H36N4O4/c1-5-28(6-2)16-23(33)32(26(29)31-28)20-13-14-35-21-12-11-17(15-19(20)21)25(34)30-24-18-9-7-8-10-22(18)36-27(24,3)4/h7-12,15,20,24-25,30,34H,5-6,13-14,16H2,1-4H3,(H2,29,31)/t20-,24?,25?/m1/s1
• InChIKey: GVLBJDCLBDJWCL-NWSMCOELSA-N
• XLogP: 4.11
• TPSA: 109.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one (CID 170378606) is 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one.

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

The canonical SMILES for 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one is CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(O)NC4c5ccccc5OC4(C)C)cc32)C(N)=N1.

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

The InChIKey is GVLBJDCLBDJWCL-NWSMCOELSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-5-28(6-2)16-23(33)32(26(29)31-28)20-13-14-35-21-12-11-17(15-19(20)21)25(34)30-24-18-9-7-8-10-22(18)36-27(24,3)4/h7-12,15,20,24-25,30,34H,5-6,13-14,16H2,1-4H3,(H2,29,31)/t20-,24?,25?/m1/s1.

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

2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one has a molecular weight of 492.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 170378606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).