1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide

C21H36N6O3 — CID 46381288

IUPAC1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1
InChIInChI=1S/C21H36N6O3/c1-4-25-12-14-26(15-13-25)9-5-8-22-20(29)17-6-10-27(11-7-17)18-16-19(28)24(3)21(30)23(18)2/h16-17H,4-15H2,1-3H3,(H,22,29)
InChIKeyMKTWIDQSIMXFBX-UHFFFAOYSA-N
MW420.56 g/mol
LogP-0.56
Rot. Bonds7

About 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide

1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 46381288) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID46381288
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1
InChIInChI=1S/C21H36N6O3/c1-4-25-12-14-26(15-13-25)9-5-8-22-20(29)17-6-10-27(11-7-17)18-16-19(28)24(3)21(30)23(18)2/h16-17H,4-15H2,1-3H3,(H,22,29)
InChIKeyMKTWIDQSIMXFBX-UHFFFAOYSA-N
XLogP-0.56
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide (CID 46381288) is 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide is CCN1CCN(CCCNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1.
What is the InChIKey of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is MKTWIDQSIMXFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-4-25-12-14-26(15-13-25)9-5-8-22-20(29)17-6-10-27(11-7-17)18-16-19(28)24(3)21(30)23(18)2/h16-17H,4-15H2,1-3H3,(H,22,29).
What are the key properties of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 420.56 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 46381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).