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

C27H24ClFN2O4 — CID 90739787

IUPACbenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)N=C(CCc3ccccc3Cl)C2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C27H24ClFN2O4/c1-34-23-14-12-19(15-21(23)29)25-24(26(32)35-16-17-7-3-2-4-8-17)22(30-27(33)31-25)13-11-18-9-5-6-10-20(18)28/h2-10,12,14-15,24-25H,11,13,16H2,1H3,(H,31,33)
InChIKeyACZMKTFFJIWTGF-UHFFFAOYSA-N
MW494.95 g/mol
LogP5.69
Rot. Bonds8

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

benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90739787) has the molecular formula C27H24ClFN2O4 and a molecular weight of 494.95 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90739787
Molecular FormulaC27H24ClFN2O4
Molecular Weight494.95 g/mol
Exact Mass494.14
IUPAC Namebenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)N=C(CCc3ccccc3Cl)C2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C27H24ClFN2O4/c1-34-23-14-12-19(15-21(23)29)25-24(26(32)35-16-17-7-3-2-4-8-17)22(30-27(33)31-25)13-11-18-9-5-6-10-20(18)28/h2-10,12,14-15,24-25H,11,13,16H2,1H3,(H,31,33)
InChIKeyACZMKTFFJIWTGF-UHFFFAOYSA-N
XLogP5.69
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90739787) is benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)N=C(CCc3ccccc3Cl)C2C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ACZMKTFFJIWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c1-34-23-14-12-19(15-21(23)29)25-24(26(32)35-16-17-7-3-2-4-8-17)22(30-27(33)31-25)13-11-18-9-5-6-10-20(18)28/h2-10,12,14-15,24-25H,11,13,16H2,1H3,(H,31,33).
What are the key properties of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.95 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).