5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C18H12Cl2F3N3O2 — CID 137046841

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-28-17-10(3-2-6-24-17)15-25-14(18(21,22)23)11(16(27)26-15)7-9-4-5-12(19)13(20)8-9/h2-6,8H,7H2,1H3,(H,25,26,27)
InChIKeyZQYVXKPQVSDCDN-UHFFFAOYSA-N
MW430.21 g/mol
LogP4.76
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046841) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046841
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-28-17-10(3-2-6-24-17)15-25-14(18(21,22)23)11(16(27)26-15)7-9-4-5-12(19)13(20)8-9/h2-6,8H,7H2,1H3,(H,25,26,27)
InChIKeyZQYVXKPQVSDCDN-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046841) is 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is COc1ncccc1-c1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ZQYVXKPQVSDCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c1-28-17-10(3-2-6-24-17)15-25-14(18(21,22)23)11(16(27)26-15)7-9-4-5-12(19)13(20)8-9/h2-6,8H,7H2,1H3,(H,25,26,27).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 430.21 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).