N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride

C20H25ClN4O3 — CID 119591014

IUPACN-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
SMILESCl.NCC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C1CCCCC1
InChIInChI=1S/C20H24N4O3.ClH/c21-10-15(13-6-2-1-3-7-13)23-17(25)11-24-12-22-18-14-8-4-5-9-16(14)27-19(18)20(24)26;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,21H2,(H,23,25);1H
InChIKeyCGGMTDICJNUXJL-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.59
Rot. Bonds5

About N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride (PubChem CID 119591014) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
PubChem CID119591014
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
SMILESCl.NCC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C1CCCCC1
InChIInChI=1S/C20H24N4O3.ClH/c21-10-15(13-6-2-1-3-7-13)23-17(25)11-24-12-22-18-14-8-4-5-9-16(14)27-19(18)20(24)26;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,21H2,(H,23,25);1H
InChIKeyCGGMTDICJNUXJL-UHFFFAOYSA-N
XLogP2.59
TPSA103.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
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
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119457982
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-cyclopentyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 28542618
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237
N-(2-cyclopentylsulfanylphenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 32560053
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119633290
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride (CID 119591014) is N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride is Cl.NCC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The InChIKey is CGGMTDICJNUXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.ClH/c21-10-15(13-6-2-1-3-7-13)23-17(25)11-24-12-22-18-14-8-4-5-9-16(14)27-19(18)20(24)26;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,21H2,(H,23,25);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 119591014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).