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

C46H60BCl3N6O8 — CID 161406796

IUPACN-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CCCCCc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C20H24ClN3O3.C14H19BClNO3.C12H17ClN2O2/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h8-11H,4-7,12H2,1-3H3,(H,22,26);6-8H,1-5H3,(H,17,18);7H,3-6,8H2,1-2H3
InChIKeyVUYGMBWKLNFRSA-UHFFFAOYSA-N
MW942.19 g/mol
LogP8.66
Rot. Bonds16

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

N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 161406796) has the molecular formula C46H60BCl3N6O8 and a molecular weight of 942.19 g/mol. Its IUPAC name is N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID161406796
Molecular FormulaC46H60BCl3N6O8
Molecular Weight942.19 g/mol
Exact Mass940.36
IUPAC NameN-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CCCCCc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C20H24ClN3O3.C14H19BClNO3.C12H17ClN2O2/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h8-11H,4-7,12H2,1-3H3,(H,22,26);6-8H,1-5H3,(H,17,18);7H,3-6,8H2,1-2H3
InChIKeyVUYGMBWKLNFRSA-UHFFFAOYSA-N
XLogP8.66
TPSA180.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.19
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 161406796) is N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-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.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.CCCCCc1nc(Cl)cc(=O)n1CC(C)=O.
What is the InChIKey of N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is VUYGMBWKLNFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3.C14H19BClNO3.C12H17ClN2O2/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15;1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h8-11H,4-7,12H2,1-3H3,(H,22,26);6-8H,1-5H3,(H,17,18);7H,3-6,8H2,1-2H3.
What are the key properties of N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 942.19 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 161406796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).