6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)

C87H86Cl2F2N12O14 — CID 157240790

IUPAC6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)
SMILESCCc1c(C(=O)c2cc(C)cc(Cl)c2)n(Cc2ccnc(F)c2)c(=O)[nH]c1=O.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/2C23H25N3O4.C21H19ClFN3O3.C20H17ClFN3O3/c2*1-13(2)19-20(21(27)17-9-14(3)8-15(4)10-17)26(23(29)25-22(19)28)12-16-6-7-24-18(11-16)30-5;1-11(2)17-18(19(27)14-6-12(3)7-15(22)9-14)26(21(29)25-20(17)28)10-13-4-5-24-16(23)8-13;1-3-15-17(18(26)13-6-11(2)7-14(21)9-13)25(20(28)24-19(15)27)10-12-4-5-23-16(22)8-12/h2*6-11,13H,12H2,1-5H3,(H,25,28,29);4-9,11H,10H2,1-3H3,(H,25,28,29);4-9H,3,10H2,1-2H3,(H,24,27,28)
InChIKeyAVEOALSJXFOOJW-UHFFFAOYSA-N
MW1632.62 g/mol
LogP12.23
Rot. Bonds22

About 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)

6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) (PubChem CID 157240790) has the molecular formula C87H86Cl2F2N12O14 and a molecular weight of 1632.62 g/mol. Its IUPAC name is 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione).

Molecular Properties

Compound Name6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)
PubChem CID157240790
Molecular FormulaC87H86Cl2F2N12O14
Molecular Weight1632.62 g/mol
Exact Mass1630.57
IUPAC Name6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)
SMILESCCc1c(C(=O)c2cc(C)cc(Cl)c2)n(Cc2ccnc(F)c2)c(=O)[nH]c1=O.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/2C23H25N3O4.C21H19ClFN3O3.C20H17ClFN3O3/c2*1-13(2)19-20(21(27)17-9-14(3)8-15(4)10-17)26(23(29)25-22(19)28)12-16-6-7-24-18(11-16)30-5;1-11(2)17-18(19(27)14-6-12(3)7-15(22)9-14)26(21(29)25-20(17)28)10-13-4-5-24-16(23)8-13;1-3-15-17(18(26)13-6-11(2)7-14(21)9-13)25(20(28)24-19(15)27)10-12-4-5-23-16(22)8-12/h2*6-11,13H,12H2,1-5H3,(H,25,28,29);4-9,11H,10H2,1-3H3,(H,25,28,29);4-9H,3,10H2,1-2H3,(H,24,27,28)
InChIKeyAVEOALSJXFOOJW-UHFFFAOYSA-N
XLogP12.23
TPSA357.74 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.62
LogP ≤ 512.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)?
The IUPAC name of 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) (CID 157240790) is 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione).
What is the SMILES notation for 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)?
The canonical SMILES for 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) is CCc1c(C(=O)c2cc(C)cc(Cl)c2)n(Cc2ccnc(F)c2)c(=O)[nH]c1=O.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.COc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1.
What is the InChIKey of 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)?
The InChIKey is AVEOALSJXFOOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N3O4.C21H19ClFN3O3.C20H17ClFN3O3/c2*1-13(2)19-20(21(27)17-9-14(3)8-15(4)10-17)26(23(29)25-22(19)28)12-16-6-7-24-18(11-16)30-5;1-11(2)17-18(19(27)14-6-12(3)7-15(22)9-14)26(21(29)25-20(17)28)10-13-4-5-24-16(23)8-13;1-3-15-17(18(26)13-6-11(2)7-14(21)9-13)25(20(28)24-19(15)27)10-12-4-5-23-16(22)8-12/h2*6-11,13H,12H2,1-5H3,(H,25,28,29);4-9,11H,10H2,1-3H3,(H,25,28,29);4-9H,3,10H2,1-2H3,(H,24,27,28).
What are the key properties of 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione)?
6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) has a molecular weight of 1632.62 g/mol, XLogP of 12.23, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-methylbenzoyl)-5-ethyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrimidine-2,4-dione;6-(3-chloro-5-methylbenzoyl)-1-[(2-fluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione;bis(6-(3,5-dimethylbenzoyl)-1-[(2-methoxy-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione) is sourced from PubChem (CID 157240790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).