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

C20H26ClN3O3 — CID 2972834

IUPACethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O3/c1-3-27-19(25)17-16(12-24-10-8-13(2)9-11-24)22-20(26)23-18(17)14-4-6-15(21)7-5-14/h4-7,13,18H,3,8-12H2,1-2H3,(H2,22,23,26)
InChIKeyCFGOXUKMFUAYBD-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.24
Rot. Bonds5

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

ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2972834) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2972834
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O3/c1-3-27-19(25)17-16(12-24-10-8-13(2)9-11-24)22-20(26)23-18(17)14-4-6-15(21)7-5-14/h4-7,13,18H,3,8-12H2,1-2H3,(H2,22,23,26)
InChIKeyCFGOXUKMFUAYBD-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2972834) is ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-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)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CFGOXUKMFUAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-3-27-19(25)17-16(12-24-10-8-13(2)9-11-24)22-20(26)23-18(17)14-4-6-15(21)7-5-14/h4-7,13,18H,3,8-12H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2972834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).