2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid

C19H17ClF3N5O2 — CID 170973158

IUPAC2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2C(=O)O)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-10(2)28-9-14(19(21,22)23)26-16(28)12-5-3-11(4-6-12)7-24-15-13(17(29)30)8-25-18(20)27-15/h3-6,8-10H,7H2,1-2H3,(H,29,30)(H,24,25,27)
InChIKeyXSJAHNNDBAQKPY-UHFFFAOYSA-N
MW439.83 g/mol
LogP4.90
Rot. Bonds6

About 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid

2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 170973158) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID170973158
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2C(=O)O)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-10(2)28-9-14(19(21,22)23)26-16(28)12-5-3-11(4-6-12)7-24-15-13(17(29)30)8-25-18(20)27-15/h3-6,8-10H,7H2,1-2H3,(H,29,30)(H,24,25,27)
InChIKeyXSJAHNNDBAQKPY-UHFFFAOYSA-N
XLogP4.90
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 170973158) is 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2C(=O)O)cc1.
What is the InChIKey of 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is XSJAHNNDBAQKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-10(2)28-9-14(19(21,22)23)26-16(28)12-5-3-11(4-6-12)7-24-15-13(17(29)30)8-25-18(20)27-15/h3-6,8-10H,7H2,1-2H3,(H,29,30)(H,24,25,27).
What are the key properties of 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 439.83 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 170973158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).