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

C21H36N6O3 — CID 93070852

IUPAC(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1
InChIInChI=1S/C21H36N6O3/c1-4-25-11-13-26(14-12-25)9-6-8-22-20(29)17-7-5-10-27(16-17)18-15-19(28)24(3)21(30)23(18)2/h15,17H,4-14,16H2,1-3H3,(H,22,29)/t17-/m0/s1
InChIKeyFNTFVZIZRMUGPN-KRWDZBQOSA-N
MW420.56 g/mol
LogP-0.56
Rot. Bonds7

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

(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 93070852) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID93070852
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1
InChIInChI=1S/C21H36N6O3/c1-4-25-11-13-26(14-12-25)9-6-8-22-20(29)17-7-5-10-27(16-17)18-15-19(28)24(3)21(30)23(18)2/h15,17H,4-14,16H2,1-3H3,(H,22,29)/t17-/m0/s1
InChIKeyFNTFVZIZRMUGPN-KRWDZBQOSA-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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Related Compounds

6-[3-(1,4'-Bipiperidin-1'-ylcarbonyl)-1-piperidinyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 20972482
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 46381288
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 46381317
N-cyclohexyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 53010365
N-Cyclopropyl-1-(3-ethyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-3-piperidinecarboxamide
CID 53010375
N-Cyclohexyl-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-3-piperidinecarboxamide
CID 53010379
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide
CID 53010383
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-YL)-N-(propan-2-YL)piperidine-3-carboxamide
CID 53010385
3-{1-[(3-fluorophenyl)sulfonyl]piperidin-4-yl}-6-methylquinazolin-4(3H)-one
CID 53010386
6-{5-[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl}quinoline
CID 53010387
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide
CID 53010388
5-({3-[4-(benzyloxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(2-thienyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one
CID 53010393

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide (CID 93070852) is (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide is CCN1CCN(CCCNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1.
What is the InChIKey of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is FNTFVZIZRMUGPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-4-25-11-13-26(14-12-25)9-6-8-22-20(29)17-7-5-10-27(16-17)18-15-19(28)24(3)21(30)23(18)2/h15,17H,4-14,16H2,1-3H3,(H,22,29)/t17-/m0/s1.
What are the key properties of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-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 (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 93070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).