benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate

C20H16ClN3O4 — CID 15895419

IUPACbenzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
SMILESO=CCn1c(-c2cccc(Cl)c2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H16ClN3O4/c21-16-8-4-7-15(11-16)18-22-12-17(19(26)24(18)9-10-25)23-20(27)28-13-14-5-2-1-3-6-14/h1-8,10-12H,9,13H2,(H,23,27)
InChIKeyDLAHOXSKFDPORY-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.51
Rot. Bonds6

About benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate

benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate (PubChem CID 15895419) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
PubChem CID15895419
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Namebenzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
SMILESO=CCn1c(-c2cccc(Cl)c2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H16ClN3O4/c21-16-8-4-7-15(11-16)18-22-12-17(19(26)24(18)9-10-25)23-20(27)28-13-14-5-2-1-3-6-14/h1-8,10-12H,9,13H2,(H,23,27)
InChIKeyDLAHOXSKFDPORY-UHFFFAOYSA-N
XLogP3.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
benzyl N-(5-bromo-2-chloro-3-pyridinyl)carbamate
CID 130581136
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate
CID 151530111
benzyl N-[1-[2-[[4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 134877454
methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
CID 10723395
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926198
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate (CID 15895419) is benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate is O=CCn1c(-c2cccc(Cl)c2)ncc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate?
The InChIKey is DLAHOXSKFDPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-16-8-4-7-15(11-16)18-22-12-17(19(26)24(18)9-10-25)23-20(27)28-13-14-5-2-1-3-6-14/h1-8,10-12H,9,13H2,(H,23,27).
What are the key properties of benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate?
benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate has a molecular weight of 397.82 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 15895419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).