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

C25H22ClN3O3 — CID 91214681

IUPACbenzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccncc2)N1
InChIInChI=1S/C25H22ClN3O3/c26-20-8-4-7-17(15-20)9-10-21-22(24(30)32-16-18-5-2-1-3-6-18)23(29-25(31)28-21)19-11-13-27-14-12-19/h1-8,11-15,22-23H,9-10,16H2,(H,29,31)
InChIKeyQFKOZFDFTGFWOI-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.93
Rot. Bonds7

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

benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91214681) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91214681
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Namebenzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccncc2)N1
InChIInChI=1S/C25H22ClN3O3/c26-20-8-4-7-17(15-20)9-10-21-22(24(30)32-16-18-5-2-1-3-6-18)23(29-25(31)28-21)19-11-13-27-14-12-19/h1-8,11-15,22-23H,9-10,16H2,(H,29,31)
InChIKeyQFKOZFDFTGFWOI-UHFFFAOYSA-N
XLogP4.93
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90914936
benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91208137
(3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90950828
benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91344022
(3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91542349
(3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91460347
(3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91545939
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91169260
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921312
(3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91184946
cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90983294

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91214681) is benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccncc2)N1.
What is the InChIKey of benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QFKOZFDFTGFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-20-8-4-7-17(15-20)9-10-21-22(24(30)32-16-18-5-2-1-3-6-18)23(29-25(31)28-21)19-11-13-27-14-12-19/h1-8,11-15,22-23H,9-10,16H2,(H,29,31).
What are the key properties of benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91214681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).