6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione

C23H32N6O3 — CID 56550685

IUPAC6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CCCCCn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N6O3/c1-32-17-9-14-27(13-6-3-7-15-28-16-8-12-25-28)20-21(24)29(23(31)26-22(20)30)18-19-10-4-2-5-11-19/h2,4-5,8,10-12,16H,3,6-7,9,13-15,17-18,24H2,1H3,(H,26,30,31)
InChIKeyDBUCLWVLLCZAKI-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.08
Rot. Bonds13

About 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione (PubChem CID 56550685) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
PubChem CID56550685
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CCCCCn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N6O3/c1-32-17-9-14-27(13-6-3-7-15-28-16-8-12-25-28)20-21(24)29(23(31)26-22(20)30)18-19-10-4-2-5-11-19/h2,4-5,8,10-12,16H,3,6-7,9,13-15,17-18,24H2,1H3,(H,26,30,31)
InChIKeyDBUCLWVLLCZAKI-UHFFFAOYSA-N
XLogP2.08
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 56560801
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 36947650
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
CID 46527785
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
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)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 2557629
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-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 46537618
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)-3-pyrrol-1-ylbenzamide
CID 25333302
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30588963

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione (CID 56550685) is 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione is COCCCN(CCCCCn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione?
The InChIKey is DBUCLWVLLCZAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-32-17-9-14-27(13-6-3-7-15-28-16-8-12-25-28)20-21(24)29(23(31)26-22(20)30)18-19-10-4-2-5-11-19/h2,4-5,8,10-12,16H,3,6-7,9,13-15,17-18,24H2,1H3,(H,26,30,31).
What are the key properties of 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione has a molecular weight of 440.55 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 56550685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).