5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione

C17H20N3O2- — CID 154573940

IUPAC5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione
SMILESC=C1C=CC(N2CCC(n3cc(C)c(=O)[nH]c3=O)CC2)=C[CH-]1
InChIInChI=1S/C17H20N3O2/c1-12-3-5-14(6-4-12)19-9-7-15(8-10-19)20-11-13(2)16(21)18-17(20)22/h3-6,11,15H,1,7-10H2,2H3,(H,18,21,22)/q-1
InChIKeyXWDMVUKIFHEEMX-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.70
Rot. Bonds2

About 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione

5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione (PubChem CID 154573940) has the molecular formula C17H20N3O2- and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione
PubChem CID154573940
Molecular FormulaC17H20N3O2-
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione
SMILESC=C1C=CC(N2CCC(n3cc(C)c(=O)[nH]c3=O)CC2)=C[CH-]1
InChIInChI=1S/C17H20N3O2/c1-12-3-5-14(6-4-12)19-9-7-15(8-10-19)20-11-13(2)16(21)18-17(20)22/h3-6,11,15H,1,7-10H2,2H3,(H,18,21,22)/q-1
InChIKeyXWDMVUKIFHEEMX-UHFFFAOYSA-N
XLogP1.70
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione (CID 154573940) is 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione is C=C1C=CC(N2CCC(n3cc(C)c(=O)[nH]c3=O)CC2)=C[CH-]1.
What is the InChIKey of 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione?
The InChIKey is XWDMVUKIFHEEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O2/c1-12-3-5-14(6-4-12)19-9-7-15(8-10-19)20-11-13(2)16(21)18-17(20)22/h3-6,11,15H,1,7-10H2,2H3,(H,18,21,22)/q-1.
What are the key properties of 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione?
5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione has a molecular weight of 298.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 154573940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).