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

C23H22N4O4 — CID 11495410

IUPACN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O4/c1-26-19-12-18(25-21(19)22(29)27(2)23(26)30)16-8-10-17(11-9-16)31-14-20(28)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,24,28)
InChIKeyNHACOWFQPMVIBG-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.93
Rot. Bonds6

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

N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11495410) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 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]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID11495410
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O4/c1-26-19-12-18(25-21(19)22(29)27(2)23(26)30)16-8-10-17(11-9-16)31-14-20(28)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,24,28)
InChIKeyNHACOWFQPMVIBG-UHFFFAOYSA-N
XLogP1.93
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11517958
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 11561073
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
CID 11595592
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 11525816
N-benzyl-2-[4-[5-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]acetamide
CID 91356412
N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68897985
N-[(3-methoxyphenyl)methyl]-2-(4-phenylphenoxy)acetamide
CID 9495681
N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 87717524
4-[2-(benzylamino)-2-oxoethoxy]benzamide
CID 7931534
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
N-benzyl-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732905

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]acetamide?
The IUPAC name of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11495410) is N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
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]acetamide?
The canonical SMILES for N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O.
What is the InChIKey of N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is NHACOWFQPMVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-19-12-18(25-21(19)22(29)27(2)23(26)30)16-8-10-17(11-9-16)31-14-20(28)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,24,28).
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]acetamide?
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 418.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 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]acetamide is sourced from PubChem (CID 11495410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).