2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one

C22H20F2N5O2+ — CID 160617790

IUPAC2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H19F2N5O2/c1-13-8-17(6-7-18(13)31-20(23)24)22(19(30)29(2)21(25)28-22)16-5-3-4-14(9-16)15-10-26-12-27-11-15/h3-12,20H,1-2H3,(H2,25,28)/p+1
InChIKeyRGHSVQHKNJAFGR-UHFFFAOYSA-O
MW424.43 g/mol
LogP1.16
Rot. Bonds5

About 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one (PubChem CID 160617790) has the molecular formula C22H20F2N5O2+ and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one
PubChem CID160617790
Molecular FormulaC22H20F2N5O2+
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H19F2N5O2/c1-13-8-17(6-7-18(13)31-20(23)24)22(19(30)29(2)21(25)28-22)16-5-3-4-14(9-16)15-10-26-12-27-11-15/h3-12,20H,1-2H3,(H2,25,28)/p+1
InChIKeyRGHSVQHKNJAFGR-UHFFFAOYSA-O
XLogP1.16
TPSA95.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one (CID 160617790) is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one is Cc1cc(C2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one?
The InChIKey is RGHSVQHKNJAFGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19F2N5O2/c1-13-8-17(6-7-18(13)31-20(23)24)22(19(30)29(2)21(25)28-22)16-5-3-4-14(9-16)15-10-26-12-27-11-15/h3-12,20H,1-2H3,(H2,25,28)/p+1.
What are the key properties of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one?
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one has a molecular weight of 424.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-1-ium-4-one is sourced from PubChem (CID 160617790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).