benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19ClN2O4 — CID 22570187

IUPACbenzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H19ClN2O4/c1-26-12-16-17(19(24)27-11-13-6-3-2-4-7-13)18(23-20(25)22-16)14-8-5-9-15(21)10-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25)
InChIKeyBLQAHFKVNCUWQX-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.34
Rot. Bonds6

About benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 22570187) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID22570187
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Namebenzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H19ClN2O4/c1-26-12-16-17(19(24)27-11-13-6-3-2-4-7-13)18(23-20(25)22-16)14-8-5-9-15(21)10-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25)
InChIKeyBLQAHFKVNCUWQX-UHFFFAOYSA-N
XLogP3.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
(3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850007
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850057
benzyl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845914
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
ethyl 4-(3-chlorophenyl)-6-[(4-chlorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18559152
methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845973
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 22570187) is benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)NC(=O)N1.
What is the InChIKey of benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BLQAHFKVNCUWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-26-12-16-17(19(24)27-11-13-6-3-2-4-7-13)18(23-20(25)22-16)14-8-5-9-15(21)10-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25).
What are the key properties of benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 22570187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).