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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Related Compounds

5-[(cyclopropylamino)methyl]-N-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 11717781
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 58168920
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 131611737
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 631511
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
CID 87616234
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808694
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999

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).