4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C15H16N4O5 — CID 121025857

IUPAC4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2c[nH]c(=O)n(Cc3ccco3)c2=O)CC1
InChIInChI=1S/C15H16N4O5/c20-10-17-3-5-18(6-4-17)13(21)12-8-16-15(23)19(14(12)22)9-11-2-1-7-24-11/h1-2,7-8,10H,3-6,9H2,(H,16,23)
InChIKeyWWVPEKZXCONFSP-UHFFFAOYSA-N
MW332.32 g/mol
LogP-0.91
Rot. Bonds4

About 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 121025857) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID121025857
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2c[nH]c(=O)n(Cc3ccco3)c2=O)CC1
InChIInChI=1S/C15H16N4O5/c20-10-17-3-5-18(6-4-17)13(21)12-8-16-15(23)19(14(12)22)9-11-2-1-7-24-11/h1-2,7-8,10H,3-6,9H2,(H,16,23)
InChIKeyWWVPEKZXCONFSP-UHFFFAOYSA-N
XLogP-0.91
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetylpiperazine-1-carbonyl)-3-(furan-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025767
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(furan-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025855
5-[4-(6-cyclopropylpyridazin-3-yl)piperazine-1-carbonyl]-3-(furan-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 122279514
N-cyclopropyl-3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025792
5-(4-acetylpiperazine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121026137
N-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025715
N-ethyl-3-(furan-2-ylmethyl)-N-(2-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025966
3-(furan-2-ylmethyl)-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1H-pyrimidine-5-carboxamide
CID 121025718
N-(3-acetamidophenyl)-3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025685
5-(piperidine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025993
3-(furan-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 71778379
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025706

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 121025857) is 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2c[nH]c(=O)n(Cc3ccco3)c2=O)CC1.
What is the InChIKey of 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is WWVPEKZXCONFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c20-10-17-3-5-18(6-4-17)13(21)12-8-16-15(23)19(14(12)22)9-11-2-1-7-24-11/h1-2,7-8,10H,3-6,9H2,(H,16,23).
What are the key properties of 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 332.32 g/mol, XLogP of -0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 121025857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).