4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide

C20H26N6O4 — CID 2863723

IUPAC4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCn1c(O)c(/C=N/CCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-23-17(27)16(18(28)24(2)20(23)30)14-21-8-9-25-10-12-26(13-11-25)19(29)22-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,29)/b21-14+
InChIKeyIQBUOABPGWVMMZ-KGENOOAVSA-N
MW414.47 g/mol
LogP0.06
Rot. Bonds5

About 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide

4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 2863723) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID2863723
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCn1c(O)c(/C=N/CCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-23-17(27)16(18(28)24(2)20(23)30)14-21-8-9-25-10-12-26(13-11-25)19(29)22-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,29)/b21-14+
InChIKeyIQBUOABPGWVMMZ-KGENOOAVSA-N
XLogP0.06
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide (CID 2863723) is 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide is Cn1c(O)c(/C=N/CCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is IQBUOABPGWVMMZ-KGENOOAVSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-23-17(27)16(18(28)24(2)20(23)30)14-21-8-9-25-10-12-26(13-11-25)19(29)22-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,29)/b21-14+.
What are the key properties of 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 2863723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).