3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H22N4O3 — CID 55507558

IUPAC3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C23H22N4O3/c28-20(27-13-7-6-12-19(27)25-16-8-2-1-3-9-16)14-26-15-24-21-17-10-4-5-11-18(17)30-22(21)23(26)29/h4-7,10-13,15-16H,1-3,8-9,14H2/b25-19+
InChIKeyHXSHCLUACCSYHP-NCELDCMTSA-N
MW402.45 g/mol
LogP3.52
Rot. Bonds3

About 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 55507558) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID55507558
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C23H22N4O3/c28-20(27-13-7-6-12-19(27)25-16-8-2-1-3-9-16)14-26-15-24-21-17-10-4-5-11-18(17)30-22(21)23(26)29/h4-7,10-13,15-16H,1-3,8-9,14H2/b25-19+
InChIKeyHXSHCLUACCSYHP-NCELDCMTSA-N
XLogP3.52
TPSA82.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 55505824
N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
2-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 55533497
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119380116
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119633290
N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119591014
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388759
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 55507558) is 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2c(oc3ccccc32)c1=O)n1cccc/c1=N\C1CCCCC1.
What is the InChIKey of 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HXSHCLUACCSYHP-NCELDCMTSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-20(27-13-7-6-12-19(27)25-16-8-2-1-3-9-16)14-26-15-24-21-17-10-4-5-11-18(17)30-22(21)23(26)29/h4-7,10-13,15-16H,1-3,8-9,14H2/b25-19+.
What are the key properties of 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55507558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).