N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide

C22H24N4O4 — CID 8800952

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide
SMILESCc1cccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C22H24N4O4/c1-14-8-7-11-17(15(14)2)30-13-18(27)25(3)19-20(23)26(22(29)24-21(19)28)12-16-9-5-4-6-10-16/h4-11H,12-13,23H2,1-3H3,(H,24,28,29)
InChIKeyNDKXFZYRYNRNMJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.83
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide (PubChem CID 8800952) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide
PubChem CID8800952
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide
SMILESCc1cccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C22H24N4O4/c1-14-8-7-11-17(15(14)2)30-13-18(27)25(3)19-20(23)26(22(29)24-21(19)28)12-16-9-5-4-6-10-16/h4-11H,12-13,23H2,1-3H3,(H,24,28,29)
InChIKeyNDKXFZYRYNRNMJ-UHFFFAOYSA-N
XLogP1.83
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide (CID 8800952) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide is Cc1cccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The InChIKey is NDKXFZYRYNRNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-8-7-11-17(15(14)2)30-13-18(27)25(3)19-20(23)26(22(29)24-21(19)28)12-16-9-5-4-6-10-16/h4-11H,12-13,23H2,1-3H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide has a molecular weight of 408.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dimethylphenoxy)-N-methylacetamide is sourced from PubChem (CID 8800952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).