1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one

C38H33BrCl2N10O6 — CID 159089637

IUPAC1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c12.Cc1ccnc2ncn(Cc3nn(CCc4ccc(Cl)cc4)c(=O)o3)c(=O)c12.Clc1ccc(CCBr)cc1
InChIInChI=1S/C19H16ClN5O3.C11H9N5O3.C8H8BrCl/c1-12-6-8-21-17-16(12)18(26)24(11-22-17)10-15-23-25(19(27)28-15)9-7-13-2-4-14(20)5-3-13;1-6-2-3-12-9-8(6)10(17)16(5-13-9)4-7-14-15-11(18)19-7;9-6-5-7-1-3-8(10)4-2-7/h2-6,8,11H,7,9-10H2,1H3;2-3,5H,4H2,1H3,(H,15,18);1-4H,5-6H2
InChIKeyKBWVQJPFFXDWOC-UHFFFAOYSA-N
MW876.56 g/mol
LogP5.30
Rot. Bonds9

About 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one

1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 159089637) has the molecular formula C38H33BrCl2N10O6 and a molecular weight of 876.56 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID159089637
Molecular FormulaC38H33BrCl2N10O6
Molecular Weight876.56 g/mol
Exact Mass874.11
IUPAC Name1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c12.Cc1ccnc2ncn(Cc3nn(CCc4ccc(Cl)cc4)c(=O)o3)c(=O)c12.Clc1ccc(CCBr)cc1
InChIInChI=1S/C19H16ClN5O3.C11H9N5O3.C8H8BrCl/c1-12-6-8-21-17-16(12)18(26)24(11-22-17)10-15-23-25(19(27)28-15)9-7-13-2-4-14(20)5-3-13;1-6-2-3-12-9-8(6)10(17)16(5-13-9)4-7-14-15-11(18)19-7;9-6-5-7-1-3-8(10)4-2-7/h2-6,8,11H,7,9-10H2,1H3;2-3,5H,4H2,1H3,(H,15,18);1-4H,5-6H2
InChIKeyKBWVQJPFFXDWOC-UHFFFAOYSA-N
XLogP5.30
TPSA202.48 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421662
(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 160702577
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 157058416
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421731
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 126752132
ethane;3-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421862

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one (CID 159089637) is 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one is Cc1ccnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c12.Cc1ccnc2ncn(Cc3nn(CCc4ccc(Cl)cc4)c(=O)o3)c(=O)c12.Clc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is KBWVQJPFFXDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3.C11H9N5O3.C8H8BrCl/c1-12-6-8-21-17-16(12)18(26)24(11-22-17)10-15-23-25(19(27)28-15)9-7-13-2-4-14(20)5-3-13;1-6-2-3-12-9-8(6)10(17)16(5-13-9)4-7-14-15-11(18)19-7;9-6-5-7-1-3-8(10)4-2-7/h2-6,8,11H,7,9-10H2,1H3;2-3,5H,4H2,1H3,(H,15,18);1-4H,5-6H2.
What are the key properties of 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 876.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 159089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).