1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione

C20H27N7O3 — CID 53010397

IUPAC1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCCC(C(=O)N3CCN(c4ncccn4)CC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H27N7O3/c1-23-16(13-17(28)24(2)20(23)30)27-8-3-5-15(14-27)18(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13,15H,3,5,8-12,14H2,1-2H3
InChIKeyFZKJBHGQMMCLPD-UHFFFAOYSA-N
MW413.48 g/mol
LogP-0.56
Rot. Bonds3

About 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione (PubChem CID 53010397) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
PubChem CID53010397
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCCC(C(=O)N3CCN(c4ncccn4)CC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H27N7O3/c1-23-16(13-17(28)24(2)20(23)30)27-8-3-5-15(14-27)18(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13,15H,3,5,8-12,14H2,1-2H3
InChIKeyFZKJBHGQMMCLPD-UHFFFAOYSA-N
XLogP-0.56
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

Buspirone
CID 2477
Buspirone Hydrochloride
CID 36431
Gepirone
CID 55191
Gepirone monohydrochloride
CID 55190
Sunepitron
CID 183092
8-[3-[4-(2-Pyrimidinyl)-1-piperazinyl]propyl]-8-azaspiro[4.5]decane-7,9-dione
CID 4713258
8-[2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 21517011
Piperazine, 1-(2-acetyl-1-oxohexyl)-4-(2-pyrimidinyl)-
CID 3074862
Sunepitron Hydrochloride
CID 6918176
1,5-Dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 12840720
8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-pentyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 44292490
8-[3,3-Dimethyl-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 44292505

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione (CID 53010397) is 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione is Cn1c(N2CCCC(C(=O)N3CCN(c4ncccn4)CC3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione?
The InChIKey is FZKJBHGQMMCLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-23-16(13-17(28)24(2)20(23)30)27-8-3-5-15(14-27)18(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13,15H,3,5,8-12,14H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione has a molecular weight of 413.48 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53010397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).