[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate

C20H25N3O5 — CID 162666025

IUPAC[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCCCCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O5/c1-15(24)28-17-14-23(20(27)22-18(17)25)19(26)21-13-9-4-2-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14H,2-4,6,9-10,13H2,1H3,(H,21,26)(H,22,25,27)
InChIKeyLXPTUXPDIPUELG-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.21
Rot. Bonds9

About [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate

[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate (PubChem CID 162666025) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate
PubChem CID162666025
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCCCCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O5/c1-15(24)28-17-14-23(20(27)22-18(17)25)19(26)21-13-9-4-2-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14H,2-4,6,9-10,13H2,1H3,(H,21,26)(H,22,25,27)
InChIKeyLXPTUXPDIPUELG-UHFFFAOYSA-N
XLogP2.21
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate
CID 162654698
5-[benzyl(methyl)amino]-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654887
N-[5-(4-hydroxyphenyl)pentyl]-2,4-dioxopyrimidine-1-carboxamide
CID 163965782
5-(2-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162663658
8-phenyloctylcarbamic acid
CID 90271205
5-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162656601
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
1-(5-phenylpentylcarbamoyl)piperidine-4-carboxylic acid
CID 122000468
5-fluoro-2,4-dioxo-N-(5,5,6,6,6-pentadeuteriohexyl)pyrimidine-1-carboxamide
CID 53380026
methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
CID 118398412
5-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162655749
7-hydroxy-5-oxo-N-(3-phenylpropyl)-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734355

Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate?
The IUPAC name of [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate (CID 162666025) is [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate.
What is the SMILES notation for [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate?
The canonical SMILES for [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate is CC(=O)Oc1cn(C(=O)NCCCCCCCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate?
The InChIKey is LXPTUXPDIPUELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-15(24)28-17-14-23(20(27)22-18(17)25)19(26)21-13-9-4-2-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14H,2-4,6,9-10,13H2,1H3,(H,21,26)(H,22,25,27).
What are the key properties of [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate?
[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate has a molecular weight of 387.44 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate is sourced from PubChem (CID 162666025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).