N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C29H36N4O4 — CID 168919381

About N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 168919381) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 168919381
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: CC1(C)OCC(NC(=O)c2ccc3c(c2)CCCO3)c2cc(CCCCC3CC(=O)NC(N)=N3)ccc21
• InChI: InChI=1S/C29H36N4O4/c1-29(2)23-11-9-18(6-3-4-8-21-16-26(34)33-28(30)31-21)14-22(23)24(17-37-29)32-27(35)20-10-12-25-19(15-20)7-5-13-36-25/h9-12,14-15,21,24H,3-8,13,16-17H2,1-2H3,(H,32,35)(H3,30,31,33,34)
• InChIKey: DNTZANZQOADRCS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 115.04 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	504.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 168919381) is N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CC1(C)OCC(NC(=O)c2ccc3c(c2)CCCO3)c2cc(CCCCC3CC(=O)NC(N)=N3)ccc21.

What is the InChIKey of N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is DNTZANZQOADRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-29(2)23-11-9-18(6-3-4-8-21-16-26(34)33-28(30)31-21)14-22(23)24(17-37-29)32-27(35)20-10-12-25-19(15-20)7-5-13-36-25/h9-12,14-15,21,24H,3-8,13,16-17H2,1-2H3,(H,32,35)(H3,30,31,33,34).

What are the key properties of N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(2-amino-6-oxo-4,5-dihydro-1H-pyrimidin-4-yl)butyl]-1,1-dimethyl-3,4-dihydroisochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 168919381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).