2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid

C25H22F3N7O3 — CID 165400939

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(=O)O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C25H22F3N7O3/c1-35-11-17(25(26,27)28)33-22(35)15-5-3-13(4-6-15)9-29-20-16(24(36)37)10-30-21(34-20)18-19(14-7-8-14)31-12-32-23(18)38-2/h3-6,10-12,14H,7-9H2,1-2H3,(H,36,37)(H,29,30,34)
InChIKeyJSXHMVOGCGJICP-UHFFFAOYSA-N
MW525.49 g/mol
LogP4.55
Rot. Bonds8

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 165400939) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID165400939
Molecular FormulaC25H22F3N7O3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(=O)O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C25H22F3N7O3/c1-35-11-17(25(26,27)28)33-22(35)15-5-3-13(4-6-15)9-29-20-16(24(36)37)10-30-21(34-20)18-19(14-7-8-14)31-12-32-23(18)38-2/h3-6,10-12,14H,7-9H2,1-2H3,(H,36,37)(H,29,30,34)
InChIKeyJSXHMVOGCGJICP-UHFFFAOYSA-N
XLogP4.55
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 165400939) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid is COc1ncnc(C2CC2)c1-c1ncc(C(=O)O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is JSXHMVOGCGJICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-35-11-17(25(26,27)28)33-22(35)15-5-3-13(4-6-15)9-29-20-16(24(36)37)10-30-21(34-20)18-19(14-7-8-14)31-12-32-23(18)38-2/h3-6,10-12,14H,7-9H2,1-2H3,(H,36,37)(H,29,30,34).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 525.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165400939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).