methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate

C15H11Cl2F3N2O3 — CID 137078805

IUPACmethyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H11Cl2F3N2O3/c1-25-12(23)6-11-21-13(15(18,19)20)8(14(24)22-11)4-7-2-3-9(16)10(17)5-7/h2-3,5H,4,6H2,1H3,(H,21,22,24)
InChIKeyVHUYFMVRLXRRLW-UHFFFAOYSA-N
MW395.16 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate

methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate (PubChem CID 137078805) has the molecular formula C15H11Cl2F3N2O3 and a molecular weight of 395.16 g/mol. Its IUPAC name is methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate
PubChem CID137078805
Molecular FormulaC15H11Cl2F3N2O3
Molecular Weight395.16 g/mol
Exact Mass394.01
IUPAC Namemethyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H11Cl2F3N2O3/c1-25-12(23)6-11-21-13(15(18,19)20)8(14(24)22-11)4-7-2-3-9(16)10(17)5-7/h2-3,5H,4,6H2,1H3,(H,21,22,24)
InChIKeyVHUYFMVRLXRRLW-UHFFFAOYSA-N
XLogP3.40
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate (CID 137078805) is methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate is COC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate?
The InChIKey is VHUYFMVRLXRRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O3/c1-25-12(23)6-11-21-13(15(18,19)20)8(14(24)22-11)4-7-2-3-9(16)10(17)5-7/h2-3,5H,4,6H2,1H3,(H,21,22,24).
What are the key properties of methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate?
methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate has a molecular weight of 395.16 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetate is sourced from PubChem (CID 137078805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).