2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C41H29FN10O3S2 — CID 123682635

IUPAC2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2cccc(OCc3cc(-c4csc(C5C(C)=NC(=O)NC5c5cccnc5F)n4)ccc3C#N)n2)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C41H29FN10O3S2/c1-21-33(35(51-40(53)46-21)28-5-4-14-45-37(28)42)38-50-31(20-57-38)25-12-13-26(17-44)27(15-25)18-55-32-7-3-6-29(48-32)36-34(22(2)47-41(54)52-36)39-49-30(19-56-39)24-10-8-23(16-43)9-11-24/h3-15,19-20,33-36H,18H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyOPVVKPJOTIMNEX-UHFFFAOYSA-N
MW792.88 g/mol
LogP8.20
Rot. Bonds9

About 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123682635) has the molecular formula C41H29FN10O3S2 and a molecular weight of 792.88 g/mol. Its IUPAC name is 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID123682635
Molecular FormulaC41H29FN10O3S2
Molecular Weight792.88 g/mol
Exact Mass792.18
IUPAC Name2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2cccc(OCc3cc(-c4csc(C5C(C)=NC(=O)NC5c5cccnc5F)n4)ccc3C#N)n2)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C41H29FN10O3S2/c1-21-33(35(51-40(53)46-21)28-5-4-14-45-37(28)42)38-50-31(20-57-38)25-12-13-26(17-44)27(15-25)18-55-32-7-3-6-29(48-32)36-34(22(2)47-41(54)52-36)39-49-30(19-56-39)24-10-8-23(16-43)9-11-24/h3-15,19-20,33-36H,18H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyOPVVKPJOTIMNEX-UHFFFAOYSA-N
XLogP8.20
TPSA191.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 123682635) is 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=NC(=O)NC(c2cccc(OCc3cc(-c4csc(C5C(C)=NC(=O)NC5c5cccnc5F)n4)ccc3C#N)n2)C1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is OPVVKPJOTIMNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29FN10O3S2/c1-21-33(35(51-40(53)46-21)28-5-4-14-45-37(28)42)38-50-31(20-57-38)25-12-13-26(17-44)27(15-25)18-55-32-7-3-6-29(48-32)36-34(22(2)47-41(54)52-36)39-49-30(19-56-39)24-10-8-23(16-43)9-11-24/h3-15,19-20,33-36H,18H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 792.88 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]-2-pyridinyl]oxymethyl]-4-[2-[6-(2-fluoro-3-pyridinyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123682635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).