ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O4 — CID 6491740

IUPACethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccccc1OC
InChIInChI=1S/C21H29N3O4/c1-4-28-20(25)18-16(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-7-5-6-8-17(15)27-3/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26)
InChIKeyZKTQTESSNWAHSO-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.60
Rot. Bonds6

About ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491740) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491740
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccccc1OC
InChIInChI=1S/C21H29N3O4/c1-4-28-20(25)18-16(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-7-5-6-8-17(15)27-3/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26)
InChIKeyZKTQTESSNWAHSO-UHFFFAOYSA-N
XLogP2.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184427
ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366400
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184459
ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184469
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491740) is ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccccc1OC.
What is the InChIKey of ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZKTQTESSNWAHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-20(25)18-16(13-24-11-9-14(2)10-12-24)22-21(26)23-19(18)15-7-5-6-8-17(15)27-3/h5-8,14,19H,4,9-13H2,1-3H3,(H2,22,23,26).
What are the key properties of ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).