8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C18H20N4O3 — CID 135867925

IUPAC8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIInChI=1S/C18H20N4O3/c1-11(23)12-3-4-14-13(9-12)16-17(25-14)18(24)20-15(19-16)10-22-7-5-21(2)6-8-22/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,24)
InChIKeyMZXRFYLHTPTREK-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.62
Rot. Bonds3

About 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867925) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867925
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIInChI=1S/C18H20N4O3/c1-11(23)12-3-4-14-13(9-12)16-17(25-14)18(24)20-15(19-16)10-22-7-5-21(2)6-8-22/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,24)
InChIKeyMZXRFYLHTPTREK-UHFFFAOYSA-N
XLogP1.62
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

8-Oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135415469
8-Bromanyl-2-[(4-Methylpiperazin-1-Yl)methyl]-3h-[1]benzofuro[3,2-D]pyrimidin-4-One
CID 135566647
N-(2-Benzoyl-benzofuran-3-yl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 574801
2-(Hydroxymethyl)benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135412539
2-ethyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135420405
3-(2,5-dimethylbenzyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 4048778
N-(3-methylbutan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808373
3-ethyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 5071372
3-propylbenzofuro[3,2-d]pyrimidin-4(3H)-one
CID 5071373
3-isopropyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 5071374
3-butyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 5071375
N-(2-Cyclopropanecarbonyl-benzofuran-3-yl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 535726

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867925) is 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1.
What is the InChIKey of 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is MZXRFYLHTPTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(23)12-3-4-14-13(9-12)16-17(25-14)18(24)20-15(19-16)10-22-7-5-21(2)6-8-22/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,24).
What are the key properties of 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 340.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).