N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C26H26N4O7 — CID 2087853

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N(CCCO)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ccc12
InChIInChI=1S/C26H26N4O7/c1-16-12-22(33)37-20-13-18(8-9-19(16)20)36-15-21(32)29(10-5-11-31)23-24(27)30(26(35)28-25(23)34)14-17-6-3-2-4-7-17/h2-4,6-9,12-13,31H,5,10-11,14-15,27H2,1H3,(H,28,34,35)
InChIKeyGUWAICCAWIXCAS-UHFFFAOYSA-N
MW506.52 g/mol
LogP1.38
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 2087853) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID2087853
Molecular FormulaC26H26N4O7
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N(CCCO)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ccc12
InChIInChI=1S/C26H26N4O7/c1-16-12-22(33)37-20-13-18(8-9-19(16)20)36-15-21(32)29(10-5-11-31)23-24(27)30(26(35)28-25(23)34)14-17-6-3-2-4-7-17/h2-4,6-9,12-13,31H,5,10-11,14-15,27H2,1H3,(H,28,34,35)
InChIKeyGUWAICCAWIXCAS-UHFFFAOYSA-N
XLogP1.38
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 2087853) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)N(CCCO)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ccc12.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is GUWAICCAWIXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-16-12-22(33)37-20-13-18(8-9-19(16)20)36-15-21(32)29(10-5-11-31)23-24(27)30(26(35)28-25(23)34)14-17-6-3-2-4-7-17/h2-4,6-9,12-13,31H,5,10-11,14-15,27H2,1H3,(H,28,34,35).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 506.52 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-hydroxypropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 2087853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).