2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

C18H19N4O3+ — CID 135777794

IUPAC2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(c1ccco1)N1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H18N4O3/c23-17-13-4-1-2-5-14(13)19-16(20-17)12-21-7-9-22(10-8-21)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2,(H,19,20,23)/p+1
InChIKeyPSPHDQZOAXBEFE-UHFFFAOYSA-O
MW339.37 g/mol
LogP0.06
Rot. Bonds3

About 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135777794) has the molecular formula C18H19N4O3+ and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135777794
Molecular FormulaC18H19N4O3+
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(c1ccco1)N1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H18N4O3/c23-17-13-4-1-2-5-14(13)19-16(20-17)12-21-7-9-22(10-8-21)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2,(H,19,20,23)/p+1
InChIKeyPSPHDQZOAXBEFE-UHFFFAOYSA-O
XLogP0.06
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
6-chloro-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135783142
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
(7R)-2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463661
2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one
CID 137279052
N-ethyl-1-(furan-2-carbonyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137315312
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
N-[(4-chlorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135429053
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
2-benzyl-6-(furan-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135458589

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135777794) is 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is O=C(c1ccco1)N1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is PSPHDQZOAXBEFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O3/c23-17-13-4-1-2-5-14(13)19-16(20-17)12-21-7-9-22(10-8-21)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2,(H,19,20,23)/p+1.
What are the key properties of 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 339.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135777794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).