2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid

C14H10Cl2F3N3O2 — CID 175271767

IUPAC2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C14H10Cl2F3N3O2/c15-9-2-1-7(10(16)4-9)5-20-13-21-6-8(3-11(23)24)12(22-13)14(17,18)19/h1-2,4,6H,3,5H2,(H,23,24)(H,20,21,22)
InChIKeyLHQQMVWEXSYCEL-UHFFFAOYSA-N
MW380.15 g/mol
LogP4.04
Rot. Bonds5

About 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid

2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid (PubChem CID 175271767) has the molecular formula C14H10Cl2F3N3O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
PubChem CID175271767
Molecular FormulaC14H10Cl2F3N3O2
Molecular Weight380.15 g/mol
Exact Mass379.01
IUPAC Name2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C14H10Cl2F3N3O2/c15-9-2-1-7(10(16)4-9)5-20-13-21-6-8(3-11(23)24)12(22-13)14(17,18)19/h1-2,4,6H,3,5H2,(H,23,24)(H,20,21,22)
InChIKeyLHQQMVWEXSYCEL-UHFFFAOYSA-N
XLogP4.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid (CID 175271767) is 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid is O=C(O)Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The InChIKey is LHQQMVWEXSYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O2/c15-9-2-1-7(10(16)4-9)5-20-13-21-6-8(3-11(23)24)12(22-13)14(17,18)19/h1-2,4,6H,3,5H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid has a molecular weight of 380.15 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 175271767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).