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

C24H28FN5O4 — CID 26439800

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CNc1ccc(F)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28FN5O4/c1-16-13-18(25)9-10-19(16)27-14-20(31)29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)15-17-7-4-3-5-8-17/h3-5,7-10,13,27H,6,11-12,14-15,26H2,1-2H3,(H,28,32,33)
InChIKeyXLIFLIAZAXGRQI-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.10
Rot. Bonds10

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide (PubChem CID 26439800) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide
PubChem CID26439800
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CNc1ccc(F)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28FN5O4/c1-16-13-18(25)9-10-19(16)27-14-20(31)29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)15-17-7-4-3-5-8-17/h3-5,7-10,13,27H,6,11-12,14-15,26H2,1-2H3,(H,28,32,33)
InChIKeyXLIFLIAZAXGRQI-UHFFFAOYSA-N
XLogP2.10
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 24562337
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26417512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-(2-propan-2-ylanilino)acetamide
CID 24583325
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2-methylanilino)acetamide
CID 26416357
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2,6-dimethylphenoxy)-N-(3-methoxypropyl)propanamide
CID 39090858
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 31493312
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide (CID 26439800) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide is COCCCN(C(=O)CNc1ccc(F)cc1C)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-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide?
The InChIKey is XLIFLIAZAXGRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-16-13-18(25)9-10-19(16)27-14-20(31)29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)15-17-7-4-3-5-8-17/h3-5,7-10,13,27H,6,11-12,14-15,26H2,1-2H3,(H,28,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide has a molecular weight of 469.52 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 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-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 26439800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).