N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide

C27H30N4O5 — CID 24980852

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H30N4O5/c1-17-12-21-20(16-36-22(21)13-18(17)2)14-23(32)30(10-7-11-35-3)24-25(28)31(27(34)29-26(24)33)15-19-8-5-4-6-9-19/h4-6,8-9,12-13,16H,7,10-11,14-15,28H2,1-3H3,(H,29,33,34)
InChIKeyQNXMWTWYOUSTFI-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.14
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 24980852) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide
PubChem CID24980852
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H30N4O5/c1-17-12-21-20(16-36-22(21)13-18(17)2)14-23(32)30(10-7-11-35-3)24-25(28)31(27(34)29-26(24)33)15-19-8-5-4-6-9-19/h4-6,8-9,12-13,16H,7,10-11,14-15,28H2,1-3H3,(H,29,33,34)
InChIKeyQNXMWTWYOUSTFI-UHFFFAOYSA-N
XLogP3.14
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide (CID 24980852) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide is COCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is QNXMWTWYOUSTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17-12-21-20(16-36-22(21)13-18(17)2)14-23(32)30(10-7-11-35-3)24-25(28)31(27(34)29-26(24)33)15-19-8-5-4-6-9-19/h4-6,8-9,12-13,16H,7,10-11,14-15,28H2,1-3H3,(H,29,33,34).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 490.56 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 24980852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).