6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid

C27H19ClF3N5O6 — CID 150878173

IUPAC6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(Cn2nc(Cn3c(C(F)(F)F)nc(C)c(Oc4cc(Cl)cc(C#N)c4)c3=O)cc(C(=O)O)c2=O)cc1
InChIInChI=1S/C27H19ClF3N5O6/c1-14-22(42-20-8-16(11-32)7-17(28)9-20)24(38)35(26(33-14)27(29,30)31)13-18-10-21(25(39)40)23(37)36(34-18)12-15-3-5-19(41-2)6-4-15/h3-10H,12-13H2,1-2H3,(H,39,40)
InChIKeyKVLFWYYYCFXHTD-UHFFFAOYSA-N
MW601.93 g/mol
LogP4.25
Rot. Bonds8

About 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid

6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid (PubChem CID 150878173) has the molecular formula C27H19ClF3N5O6 and a molecular weight of 601.93 g/mol. Its IUPAC name is 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid
PubChem CID150878173
Molecular FormulaC27H19ClF3N5O6
Molecular Weight601.93 g/mol
Exact Mass601.10
IUPAC Name6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(Cn2nc(Cn3c(C(F)(F)F)nc(C)c(Oc4cc(Cl)cc(C#N)c4)c3=O)cc(C(=O)O)c2=O)cc1
InChIInChI=1S/C27H19ClF3N5O6/c1-14-22(42-20-8-16(11-32)7-17(28)9-20)24(38)35(26(33-14)27(29,30)31)13-18-10-21(25(39)40)23(37)36(34-18)12-15-3-5-19(41-2)6-4-15/h3-10H,12-13H2,1-2H3,(H,39,40)
InChIKeyKVLFWYYYCFXHTD-UHFFFAOYSA-N
XLogP4.25
TPSA149.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid (CID 150878173) is 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid is COc1ccc(Cn2nc(Cn3c(C(F)(F)F)nc(C)c(Oc4cc(Cl)cc(C#N)c4)c3=O)cc(C(=O)O)c2=O)cc1.
What is the InChIKey of 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The InChIKey is KVLFWYYYCFXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O6/c1-14-22(42-20-8-16(11-32)7-17(28)9-20)24(38)35(26(33-14)27(29,30)31)13-18-10-21(25(39)40)23(37)36(34-18)12-15-3-5-19(41-2)6-4-15/h3-10H,12-13H2,1-2H3,(H,39,40).
What are the key properties of 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid has a molecular weight of 601.93 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 150878173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).