2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide

C24H28ClN5O4 — CID 31035231

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOCCCN(CC(=O)Nc1ccc(C)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28ClN5O4/c1-16-9-10-18(13-19(16)25)27-20(31)15-29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15,26H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyOVQNKAICMSKYGQ-UHFFFAOYSA-N
MW485.97 g/mol
LogP2.61
Rot. Bonds10

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 31035231) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID31035231
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOCCCN(CC(=O)Nc1ccc(C)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28ClN5O4/c1-16-9-10-18(13-19(16)25)27-20(31)15-29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15,26H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyOVQNKAICMSKYGQ-UHFFFAOYSA-N
XLogP2.61
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.61
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

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(4-phenylphenyl)acetamide
CID 55534656
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30588963
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
CID 46527785
N-(5-acetamido-2-methoxyphenyl)-2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetamide
CID 16597172
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 16596955
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
CID 56550685
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 24562337
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 46508847
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide (CID 31035231) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide is COCCCN(CC(=O)Nc1ccc(C)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is OVQNKAICMSKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-16-9-10-18(13-19(16)25)27-20(31)15-29(11-6-12-34-2)21-22(26)30(24(33)28-23(21)32)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15,26H2,1-2H3,(H,27,31)(H,28,32,33).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 485.97 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 31035231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).