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

C14H9Cl2F3N2O3 — CID 137003951

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H9Cl2F3N2O3/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)20-10(5-11(22)23)21-13(7)24/h1-2,4H,3,5H2,(H,22,23)(H,20,21,24)
InChIKeyGUCMYDATFKGFQZ-UHFFFAOYSA-N
MW381.14 g/mol
LogP3.31
Rot. Bonds4

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

2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid (PubChem CID 137003951) has the molecular formula C14H9Cl2F3N2O3 and a molecular weight of 381.14 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid
PubChem CID137003951
Molecular FormulaC14H9Cl2F3N2O3
Molecular Weight381.14 g/mol
Exact Mass379.99
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H9Cl2F3N2O3/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)20-10(5-11(22)23)21-13(7)24/h1-2,4H,3,5H2,(H,22,23)(H,20,21,24)
InChIKeyGUCMYDATFKGFQZ-UHFFFAOYSA-N
XLogP3.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid (CID 137003951) is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid is O=C(O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid?
The InChIKey is GUCMYDATFKGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O3/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)20-10(5-11(22)23)21-13(7)24/h1-2,4H,3,5H2,(H,22,23)(H,20,21,24).
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid?
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid has a molecular weight of 381.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 137003951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).