6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione

C23H33N5O4 — CID 46527785

IUPAC6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
SMILESCOCCCN(CC(=O)N1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O4/c1-32-15-9-14-27(17-19(29)26-12-7-2-3-8-13-26)20-21(24)28(23(31)25-22(20)30)16-18-10-5-4-6-11-18/h4-6,10-11H,2-3,7-9,12-17,24H2,1H3,(H,25,30,31)
InChIKeyDTMSXFKIGIAAJW-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.41
Rot. Bonds9

About 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione

6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione (PubChem CID 46527785) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
PubChem CID46527785
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
SMILESCOCCCN(CC(=O)N1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O4/c1-32-15-9-14-27(17-19(29)26-12-7-2-3-8-13-26)20-21(24)28(23(31)25-22(20)30)16-18-10-5-4-6-11-18/h4-6,10-11H,2-3,7-9,12-17,24H2,1H3,(H,25,30,31)
InChIKeyDTMSXFKIGIAAJW-UHFFFAOYSA-N
XLogP1.41
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400
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
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(cyclopropylcarbamoyl)acetamide
CID 55535917
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30588963
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 36947650
6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 56560801
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(4-phenylphenyl)acetamide
CID 55534656
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 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione (CID 46527785) is 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione is COCCCN(CC(=O)N1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione?
The InChIKey is DTMSXFKIGIAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-32-15-9-14-27(17-19(29)26-12-7-2-3-8-13-26)20-21(24)28(23(31)25-22(20)30)16-18-10-5-4-6-11-18/h4-6,10-11H,2-3,7-9,12-17,24H2,1H3,(H,25,30,31).
What are the key properties of 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione?
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione is sourced from PubChem (CID 46527785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).