N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide

C27H34N4O6 — CID 50793368

About N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide

N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide (PubChem CID 50793368) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide
• PubChem CID: 50793368
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide
• SMILES: CCC(C)NC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)NC(C)C)c2=O)cc1
• InChI: InChI=1S/C27H34N4O6/c1-7-17(4)29-25(33)19-10-8-18(9-11-19)14-31-26(34)20-12-22(36-5)23(37-6)13-21(20)30(27(31)35)15-24(32)28-16(2)3/h8-13,16-17H,7,14-15H2,1-6H3,(H,28,32)(H,29,33)
• InChIKey: FSVMLWKPINDXIK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide (CID 50793368) is N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide is CCC(C)NC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)NC(C)C)c2=O)cc1.

What is the InChIKey of N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide?

The InChIKey is FSVMLWKPINDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-7-17(4)29-25(33)19-10-8-18(9-11-19)14-31-26(34)20-12-22(36-5)23(37-6)13-21(20)30(27(31)35)15-24(32)28-16(2)3/h8-13,16-17H,7,14-15H2,1-6H3,(H,28,32)(H,29,33).

What are the key properties of N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide?

N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide has a molecular weight of 510.59 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 50793368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).