N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide

C24H24N4O4 — CID 11517635

IUPACN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H24N4O4/c1-26(14-16-7-5-4-6-8-16)21(29)15-32-18-11-9-17(10-12-18)19-13-20-22(25-19)23(30)28(3)24(31)27(20)2/h4-13,25H,14-15H2,1-3H3
InChIKeyTUBWSDBFGOLBIV-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.27
Rot. Bonds6

About N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide

N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide (PubChem CID 11517635) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide
PubChem CID11517635
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H24N4O4/c1-26(14-16-7-5-4-6-8-16)21(29)15-32-18-11-9-17(10-12-18)19-13-20-22(25-19)23(30)28(3)24(31)27(20)2/h4-13,25H,14-15H2,1-3H3
InChIKeyTUBWSDBFGOLBIV-UHFFFAOYSA-N
XLogP2.27
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11212981
CID 44355162
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CID 44399581
CID 44399581
CID 44587956
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CID 938420
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CID 665274
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CID 932879
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CID 71452718
CID 71452718

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide (CID 11517635) is N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide is CN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide?
The InChIKey is TUBWSDBFGOLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-26(14-16-7-5-4-6-8-16)21(29)15-32-18-11-9-17(10-12-18)19-13-20-22(25-19)23(30)28(3)24(31)27(20)2/h4-13,25H,14-15H2,1-3H3.
What are the key properties of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide?
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide has a molecular weight of 432.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-methylacetamide is sourced from PubChem (CID 11517635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).