methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate

C28H29F3N6O3 — CID 177005027

IUPACmethane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate
SMILESC.COC(=O)C(c1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1C
InChIInChI=1S/C27H25F3N6O3.CH4/c1-14-11-31-23(20-22(16-7-8-16)32-13-33-25(20)38-3)35-21(14)19(26(37)39-4)15-5-9-17(10-6-15)24-34-18(12-36(24)2)27(28,29)30;/h5-6,9-13,16,19H,7-8H2,1-4H3;1H4
InChIKeyDZINIMMQVZRSAK-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.49
Rot. Bonds7

About methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate

methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate (PubChem CID 177005027) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate
PubChem CID177005027
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Namemethane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate
SMILESC.COC(=O)C(c1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1C
InChIInChI=1S/C27H25F3N6O3.CH4/c1-14-11-31-23(20-22(16-7-8-16)32-13-33-25(20)38-3)35-21(14)19(26(37)39-4)15-5-9-17(10-6-15)24-34-18(12-36(24)2)27(28,29)30;/h5-6,9-13,16,19H,7-8H2,1-4H3;1H4
InChIKeyDZINIMMQVZRSAK-UHFFFAOYSA-N
XLogP5.49
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?
The IUPAC name of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate (CID 177005027) is methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate.
What is the SMILES notation for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?
The canonical SMILES for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate is C.COC(=O)C(c1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1C.
What is the InChIKey of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?
The InChIKey is DZINIMMQVZRSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3.CH4/c1-14-11-31-23(20-22(16-7-8-16)32-13-33-25(20)38-3)35-21(14)19(26(37)39-4)15-5-9-17(10-6-15)24-34-18(12-36(24)2)27(28,29)30;/h5-6,9-13,16,19H,7-8H2,1-4H3;1H4.
What are the key properties of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?
methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate has a molecular weight of 554.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate is sourced from PubChem (CID 177005027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).