1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C37H36F3N3O4S — CID 162620686

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESC/C=S(/CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C37H36F3N3O4S/c1-4-48(20-19-31(28-13-9-6-10-14-28)47-25-26-11-7-5-8-12-26)36-41-30(22-34(42-36)37(38,39)40)29-16-18-35(44)43(24-29)23-27-15-17-32(45-2)33(21-27)46-3/h4-18,21-22,24,31H,19-20,23,25H2,1-3H3
InChIKeyWBTSEEJCJWXHCE-UHFFFAOYSA-N
MW675.77 g/mol
LogP8.19
Rot. Bonds13

About 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 162620686) has the molecular formula C37H36F3N3O4S and a molecular weight of 675.77 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID162620686
Molecular FormulaC37H36F3N3O4S
Molecular Weight675.77 g/mol
Exact Mass675.24
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESC/C=S(/CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C37H36F3N3O4S/c1-4-48(20-19-31(28-13-9-6-10-14-28)47-25-26-11-7-5-8-12-26)36-41-30(22-34(42-36)37(38,39)40)29-16-18-35(44)43(24-29)23-27-15-17-32(45-2)33(21-27)46-3/h4-18,21-22,24,31H,19-20,23,25H2,1-3H3
InChIKeyWBTSEEJCJWXHCE-UHFFFAOYSA-N
XLogP8.19
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 162620686) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is C/C=S(/CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is WBTSEEJCJWXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O4S/c1-4-48(20-19-31(28-13-9-6-10-14-28)47-25-26-11-7-5-8-12-26)36-41-30(22-34(42-36)37(38,39)40)29-16-18-35(44)43(24-29)23-27-15-17-32(45-2)33(21-27)46-3/h4-18,21-22,24,31H,19-20,23,25H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 675.77 g/mol, XLogP of 8.19, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 162620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).