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

C22H28N4O4 — CID 16561934

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CC1C=CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O4/c1-30-13-7-12-25(18(27)14-16-8-5-6-9-16)19-20(23)26(22(29)24-21(19)28)15-17-10-3-2-4-11-17/h2-5,8,10-11,16H,6-7,9,12-15,23H2,1H3,(H,24,28,29)
InChIKeyPEVCSODTHJUVJE-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.89
Rot. Bonds9

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide (PubChem CID 16561934) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide
PubChem CID16561934
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CC1C=CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O4/c1-30-13-7-12-25(18(27)14-16-8-5-6-9-16)19-20(23)26(22(29)24-21(19)28)15-17-10-3-2-4-11-17/h2-5,8,10-11,16H,6-7,9,12-15,23H2,1H3,(H,24,28,29)
InChIKeyPEVCSODTHJUVJE-UHFFFAOYSA-N
XLogP1.89
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-ethylacetamide
CID 16561830
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)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(3-methoxypropyl)acetamide
CID 42970323
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 26120762
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)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55364093
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 24562337

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide (CID 16561934) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide is COCCCN(C(=O)CC1C=CCC1)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-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide?
The InChIKey is PEVCSODTHJUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-30-13-7-12-25(18(27)14-16-8-5-6-9-16)19-20(23)26(22(29)24-21(19)28)15-17-10-3-2-4-11-17/h2-5,8,10-11,16H,6-7,9,12-15,23H2,1H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.89, 9 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-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 16561934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).