ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N4O3 — CID 55432093

IUPACethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(N3CCCCC3)cc2)NC(=O)NC1C
InChIInChI=1S/C22H32N4O3/c1-4-29-21(27)20-16(2)23-22(28)24-19(20)15-25(3)14-17-8-10-18(11-9-17)26-12-6-5-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyAFKZCVKEHOHUTO-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55432093) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55432093
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(N3CCCCC3)cc2)NC(=O)NC1C
InChIInChI=1S/C22H32N4O3/c1-4-29-21(27)20-16(2)23-22(28)24-19(20)15-25(3)14-17-8-10-18(11-9-17)26-12-6-5-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyAFKZCVKEHOHUTO-UHFFFAOYSA-N
XLogP2.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40791300
ethyl 6-[[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55354551
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695046
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CID 9261435
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
ethyl 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640
ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8908961
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55432093) is ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(N3CCCCC3)cc2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AFKZCVKEHOHUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-4-29-21(27)20-16(2)23-22(28)24-19(20)15-25(3)14-17-8-10-18(11-9-17)26-12-6-5-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H2,23,24,28).
What are the key properties of ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55432093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).