4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C19H22N6O4 — CID 109345746

IUPAC4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(N3CCN(C(=O)c4ccco4)CC3)ncn2)CC1
InChIInChI=1S/C19H22N6O4/c26-14-22-3-5-24(6-4-22)18(27)15-12-17(21-13-20-15)23-7-9-25(10-8-23)19(28)16-2-1-11-29-16/h1-2,11-14H,3-10H2
InChIKeyLXZRNRBUPRWLKC-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.05
Rot. Bonds4

About 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345746) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345746
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(N3CCN(C(=O)c4ccco4)CC3)ncn2)CC1
InChIInChI=1S/C19H22N6O4/c26-14-22-3-5-24(6-4-22)18(27)15-12-17(21-13-20-15)23-7-9-25(10-8-23)19(28)16-2-1-11-29-16/h1-2,11-14H,3-10H2
InChIKeyLXZRNRBUPRWLKC-UHFFFAOYSA-N
XLogP-0.05
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
4-[6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridazin-3-yl]piperazine-1-carbaldehyde
CID 109116815
4-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345747
furan-2-yl-[4-[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 109353067
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 109345607
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
furan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 759046
furan-2-yl-[4-[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]piperazin-1-yl]methanone
CID 109203676
[4-[6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112855130
furan-2-yl-[4-[6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112863247

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345746) is 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cc(N3CCN(C(=O)c4ccco4)CC3)ncn2)CC1.
What is the InChIKey of 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is LXZRNRBUPRWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c26-14-22-3-5-24(6-4-22)18(27)15-12-17(21-13-20-15)23-7-9-25(10-8-23)19(28)16-2-1-11-29-16/h1-2,11-14H,3-10H2.
What are the key properties of 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 398.42 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).