N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C18H17N3O4 — CID 154798772

IUPACN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1=CCOCC1
InChIInChI=1S/C18H17N3O4/c22-15(19-9-12-5-7-24-8-6-12)10-21-11-20-16-13-3-1-2-4-14(13)25-17(16)18(21)23/h1-5,11H,6-10H2,(H,19,22)
InChIKeyCVNAXCRPNNZLBE-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.61
Rot. Bonds4

About N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 154798772) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID154798772
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1=CCOCC1
InChIInChI=1S/C18H17N3O4/c22-15(19-9-12-5-7-24-8-6-12)10-21-11-20-16-13-3-1-2-4-14(13)25-17(16)18(21)23/h1-5,11H,6-10H2,(H,19,22)
InChIKeyCVNAXCRPNNZLBE-UHFFFAOYSA-N
XLogP1.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55675125
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26662916
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
N-(5-chloro-2-pyridinyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51250651
N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 111486425
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-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-[2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 33377017
2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26660548

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 154798772) is N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1=CCOCC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is CVNAXCRPNNZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-15(19-9-12-5-7-24-8-6-12)10-21-11-20-16-13-3-1-2-4-14(13)25-17(16)18(21)23/h1-5,11H,6-10H2,(H,19,22).
What are the key properties of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 339.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 154798772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).