4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride

C18H14ClF3N4O3 — CID 22732444

IUPAC4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C18H13F3N4O3.ClH/c1-28-13-5-4-10(17(26)27)7-12(13)23-15-8-14(18(19,20)21)24-16(25-15)11-3-2-6-22-9-11;/h2-9H,1H3,(H,26,27)(H,23,24,25);1H
InChIKeyPNWREFIMDWNZGY-UHFFFAOYSA-N
MW426.78 g/mol
LogP4.43
Rot. Bonds5

About 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride

4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 22732444) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID22732444
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C18H13F3N4O3.ClH/c1-28-13-5-4-10(17(26)27)7-12(13)23-15-8-14(18(19,20)21)24-16(25-15)11-3-2-6-22-9-11;/h2-9H,1H3,(H,26,27)(H,23,24,25);1H
InChIKeyPNWREFIMDWNZGY-UHFFFAOYSA-N
XLogP4.43
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride (CID 22732444) is 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride is COc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1.Cl.
What is the InChIKey of 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The InChIKey is PNWREFIMDWNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3.ClH/c1-28-13-5-4-10(17(26)27)7-12(13)23-15-8-14(18(19,20)21)24-16(25-15)11-3-2-6-22-9-11;/h2-9H,1H3,(H,26,27)(H,23,24,25);1H.
What are the key properties of 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 426.78 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 22732444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).