4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one

C46H41BrF6N6O8S2 — CID 161411079

IUPAC4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
SMILESC#CCCBr.C#CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.COc1ccc(Cn2cc(-c3cc(C(F)(F)F)[nH]c(=S)n3)ccc2=O)cc1OC
InChIInChI=1S/C23H20F3N3O5S.C19H16F3N3O3S.C4H5Br/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3;1-27-14-5-3-11(7-15(14)28-2)9-25-10-12(4-6-17(25)26)13-8-16(19(20,21)22)24-18(29)23-13;1-2-3-4-5/h1,6-9,11-12,14H,5,10,13H2,2-3H3;3-8,10H,9H2,1-2H3,(H,23,24,29);1H,3-4H2
InChIKeyVVMAEMDWRCMFAL-UHFFFAOYSA-N
MW1063.89 g/mol
LogP8.64
Rot. Bonds14

About 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one

4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one (PubChem CID 161411079) has the molecular formula C46H41BrF6N6O8S2 and a molecular weight of 1063.89 g/mol. Its IUPAC name is 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
PubChem CID161411079
Molecular FormulaC46H41BrF6N6O8S2
Molecular Weight1063.89 g/mol
Exact Mass1062.15
IUPAC Name4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
SMILESC#CCCBr.C#CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.COc1ccc(Cn2cc(-c3cc(C(F)(F)F)[nH]c(=S)n3)ccc2=O)cc1OC
InChIInChI=1S/C23H20F3N3O5S.C19H16F3N3O3S.C4H5Br/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3;1-27-14-5-3-11(7-15(14)28-2)9-25-10-12(4-6-17(25)26)13-8-16(19(20,21)22)24-18(29)23-13;1-2-3-4-5/h1,6-9,11-12,14H,5,10,13H2,2-3H3;3-8,10H,9H2,1-2H3,(H,23,24,29);1H,3-4H2
InChIKeyVVMAEMDWRCMFAL-UHFFFAOYSA-N
XLogP8.64
TPSA169.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.89
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one (CID 161411079) is 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one is C#CCCBr.C#CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.COc1ccc(Cn2cc(-c3cc(C(F)(F)F)[nH]c(=S)n3)ccc2=O)cc1OC.
What is the InChIKey of 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one?
The InChIKey is VVMAEMDWRCMFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5S.C19H16F3N3O3S.C4H5Br/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3;1-27-14-5-3-11(7-15(14)28-2)9-25-10-12(4-6-17(25)26)13-8-16(19(20,21)22)24-18(29)23-13;1-2-3-4-5/h1,6-9,11-12,14H,5,10,13H2,2-3H3;3-8,10H,9H2,1-2H3,(H,23,24,29);1H,3-4H2.
What are the key properties of 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one?
4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one has a molecular weight of 1063.89 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 161411079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).