N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C38H44BCl3N6O8S2 — CID 160796112

IUPACN-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1.CSc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CSc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C16H16ClN3O3S.C14H19BClNO3.C8H9ClN2O2S/c1-9(21)8-20-15(23)7-14(19-16(20)24-3)12-5-4-11(17)6-13(12)18-10(2)22;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-5(12)4-11-7(13)3-6(9)10-8(11)14-2/h4-7H,8H2,1-3H3,(H,18,22);6-8H,1-5H3,(H,17,18);3H,4H2,1-2H3
InChIKeySCLSUTHJMSZLSD-UHFFFAOYSA-N
MW894.11 g/mol
LogP6.64
Rot. Bonds10

About N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 160796112) has the molecular formula C38H44BCl3N6O8S2 and a molecular weight of 894.11 g/mol. Its IUPAC name is N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID160796112
Molecular FormulaC38H44BCl3N6O8S2
Molecular Weight894.11 g/mol
Exact Mass892.18
IUPAC NameN-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1.CSc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CSc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C16H16ClN3O3S.C14H19BClNO3.C8H9ClN2O2S/c1-9(21)8-20-15(23)7-14(19-16(20)24-3)12-5-4-11(17)6-13(12)18-10(2)22;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-5(12)4-11-7(13)3-6(9)10-8(11)14-2/h4-7H,8H2,1-3H3,(H,18,22);6-8H,1-5H3,(H,17,18);3H,4H2,1-2H3
InChIKeySCLSUTHJMSZLSD-UHFFFAOYSA-N
XLogP6.64
TPSA180.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.11
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 160796112) is N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1.CSc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CSc1nc(Cl)cc(=O)n1CC(C)=O.
What is the InChIKey of N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is SCLSUTHJMSZLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S.C14H19BClNO3.C8H9ClN2O2S/c1-9(21)8-20-15(23)7-14(19-16(20)24-3)12-5-4-11(17)6-13(12)18-10(2)22;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-5(12)4-11-7(13)3-6(9)10-8(11)14-2/h4-7H,8H2,1-3H3,(H,18,22);6-8H,1-5H3,(H,17,18);3H,4H2,1-2H3.
What are the key properties of N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 894.11 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 160796112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).