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

C20H34N6O3 — CID 46381287

IUPAC1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-22-11-13-25(14-12-22)8-4-7-21-19(28)16-5-9-26(10-6-16)17-15-18(27)24(3)20(29)23(17)2/h15-16H,4-14H2,1-3H3,(H,21,28)
InChIKeyBXBKEMRYJMNNPW-UHFFFAOYSA-N
MW406.53 g/mol
LogP-0.95
Rot. Bonds6

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

1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 46381287) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID46381287
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-22-11-13-25(14-12-22)8-4-7-21-19(28)16-5-9-26(10-6-16)17-15-18(27)24(3)20(29)23(17)2/h15-16H,4-14H2,1-3H3,(H,21,28)
InChIKeyBXBKEMRYJMNNPW-UHFFFAOYSA-N
XLogP-0.95
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.95
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-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (CID 46381287) is 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is CN1CCN(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-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is BXBKEMRYJMNNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-22-11-13-25(14-12-22)8-4-7-21-19(28)16-5-9-26(10-6-16)17-15-18(27)24(3)20(29)23(17)2/h15-16H,4-14H2,1-3H3,(H,21,28).
What are the key properties of 1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of -0.95, 6 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-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 46381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).