3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C21H30N4O4 — CID 67655971

IUPAC3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCOC1=C(C)NC(=O)N(C(=O)OCCCN2CCC(c3ccccn3)CC2)C1C
InChIInChI=1S/C21H30N4O4/c1-15-19(28-3)16(2)25(20(26)23-15)21(27)29-14-6-11-24-12-8-17(9-13-24)18-7-4-5-10-22-18/h4-5,7,10,16-17H,6,8-9,11-14H2,1-3H3,(H,23,26)
InChIKeyZYKUMMUKJWLJQS-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 67655971) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID67655971
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCOC1=C(C)NC(=O)N(C(=O)OCCCN2CCC(c3ccccn3)CC2)C1C
InChIInChI=1S/C21H30N4O4/c1-15-19(28-3)16(2)25(20(26)23-15)21(27)29-14-6-11-24-12-8-17(9-13-24)18-7-4-5-10-22-18/h4-5,7,10,16-17H,6,8-9,11-14H2,1-3H3,(H,23,26)
InChIKeyZYKUMMUKJWLJQS-UHFFFAOYSA-N
XLogP3.08
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-(4-pyridin-2-ylpiperidin-1-yl)propan-1-amine
CID 91234805
3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 87955669
ethyl [2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-pyridin-2-yl-1,4-dihydro-1,6-naphthyridin-3-yl] carbonate
CID 70489509
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 15516922
methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate
CID 15512871
5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032484
N-cyclohexyl-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 68873162
ethane;methyl 3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 123830280
methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate
CID 57174558
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327976
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 67655971) is 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is COC1=C(C)NC(=O)N(C(=O)OCCCN2CCC(c3ccccn3)CC2)C1C.
What is the InChIKey of 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is ZYKUMMUKJWLJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-15-19(28-3)16(2)25(20(26)23-15)21(27)29-14-6-11-24-12-8-17(9-13-24)18-7-4-5-10-22-18/h4-5,7,10,16-17H,6,8-9,11-14H2,1-3H3,(H,23,26).
What are the key properties of 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperidin-1-yl)propyl 5-methoxy-4,6-dimethyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 67655971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).