[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate

C22H26N4O6 — CID 71727330

IUPAC[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(NC(=O)Cn2cc(C)c(=O)[nH]c2=O)C2CCCCC2)cc1
InChIInChI=1S/C22H26N4O6/c1-14-12-25(22(31)23-20(14)29)13-19(28)24-26(17-6-4-3-5-7-17)21(30)16-8-10-18(11-9-16)32-15(2)27/h8-12,17H,3-7,13H2,1-2H3,(H,24,28)(H,23,29,31)
InChIKeyDQEBRWASQYQJCP-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.28
Rot. Bonds5

About [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate

[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate (PubChem CID 71727330) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate
PubChem CID71727330
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(NC(=O)Cn2cc(C)c(=O)[nH]c2=O)C2CCCCC2)cc1
InChIInChI=1S/C22H26N4O6/c1-14-12-25(22(31)23-20(14)29)13-19(28)24-26(17-6-4-3-5-7-17)21(30)16-8-10-18(11-9-16)32-15(2)27/h8-12,17H,3-7,13H2,1-2H3,(H,24,28)(H,23,29,31)
InChIKeyDQEBRWASQYQJCP-UHFFFAOYSA-N
XLogP1.28
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
N-cyclohexyl-N-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]acetamide
CID 102374659
N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 56884269
(2S)-N-cyclohexyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 6723546
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 99930693
[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774444
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
N-cyclohexyl-N-cyclopropyl-4-methoxybenzamide;methyl acetate
CID 143724469
N-cyclooctyl-2-(5-methoxy-2,4-dioxopyrimidin-1-yl)acetamide
CID 154787984

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate (CID 71727330) is [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N(NC(=O)Cn2cc(C)c(=O)[nH]c2=O)C2CCCCC2)cc1.
What is the InChIKey of [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate?
The InChIKey is DQEBRWASQYQJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-14-12-25(22(31)23-20(14)29)13-19(28)24-26(17-6-4-3-5-7-17)21(30)16-8-10-18(11-9-16)32-15(2)27/h8-12,17H,3-7,13H2,1-2H3,(H,24,28)(H,23,29,31).
What are the key properties of [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate?
[4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate has a molecular weight of 442.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexyl-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 71727330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).