5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione

C21H29N3O3 — CID 118713502

IUPAC5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OCCCN3CCCCC3)C
InChIInChI=1S/C21H29N3O3/c1-16-17(2)24(21(26)22-20(16)25)15-18-7-9-19(10-8-18)27-14-6-13-23-11-4-3-5-12-23/h7-10H,3-6,11-15H2,1-2H3,(H,22,25,26)
InChIKeyRYLAQALHOUHXOC-UHFFFAOYSA-N
MW371.50 g/mol
LogP2.70
Rot. Bonds7

About 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione

5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 118713502) has the molecular formula C21H29N3O3 and a molecular weight of 371.50 g/mol. Its IUPAC name is 5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID118713502
Molecular FormulaC21H29N3O3
Molecular Weight371.50 g/mol
Exact Mass371.22
IUPAC Name5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OCCCN3CCCCC3)C
InChIInChI=1S/C21H29N3O3/c1-16-17(2)24(21(26)22-20(16)25)15-18-7-9-19(10-8-18)27-14-6-13-23-11-4-3-5-12-23/h7-10H,3-6,11-15H2,1-2H3,(H,22,25,26)
InChIKeyRYLAQALHOUHXOC-UHFFFAOYSA-N
XLogP2.70
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pimavanserin
CID 10071196
2,4(1H,3H)-Pyrimidinedione, dihydro-1-((4-methoxyphenyl)methyl)-
CID 148737
1-((4-Ethoxyphenyl)methyl)dihydro-2,4(1H,3H)-pyrimidinedione
CID 150653
5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
CID 71462630
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
1-(4-methoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 659278
6-hydroxy-2-(4-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625830
5-benzyl-3-methyl-6-(4-phenoxypiperidin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 44426754
7-(4-Methoxyphenyl)-1-methyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5-one
CID 76280732
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
1-[(4-Fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 69406773
6-Amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363676

Frequently Asked Questions

What is the IUPAC name of 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione (CID 118713502) is 5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione is CC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OCCCN3CCCCC3)C.
What is the InChIKey of 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is RYLAQALHOUHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16-17(2)24(21(26)22-20(16)25)15-18-7-9-19(10-8-18)27-14-6-13-23-11-4-3-5-12-23/h7-10H,3-6,11-15H2,1-2H3,(H,22,25,26).
What are the key properties of 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 371.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118713502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).