[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C21H23N3O5 — CID 55386237

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C21H23N3O5/c1-13(20(26)23-14-7-3-2-4-8-14)28-17(25)11-24-12-22-18-15-9-5-6-10-16(15)29-19(18)21(24)27/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,23,26)
InChIKeyMGRYLTFHCHKKBF-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.52
Rot. Bonds5

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 55386237) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID55386237
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C21H23N3O5/c1-13(20(26)23-14-7-3-2-4-8-14)28-17(25)11-24-12-22-18-15-9-5-6-10-16(15)29-19(18)21(24)27/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,23,26)
InChIKeyMGRYLTFHCHKKBF-UHFFFAOYSA-N
XLogP2.52
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46822100
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-cyclopentyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 28542618
N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119591014
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388759
tert-butyl N-[1-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]carbamate
CID 55736228
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558
N-(1-benzylpiperidin-4-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26736638
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119457982

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 55386237) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is CC(OC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is MGRYLTFHCHKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(20(26)23-14-7-3-2-4-8-14)28-17(25)11-24-12-22-18-15-9-5-6-10-16(15)29-19(18)21(24)27/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,23,26).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 397.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55386237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).