2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one

C22H18F3N5O2 — CID 153339163

IUPAC2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
SMILESCc1cc(C2(c3cc(-c4cncnc4)ccc3F)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H18F3N5O2/c1-12-7-15(4-6-18(12)32-20(24)25)22(19(31)30(2)21(26)29-22)16-8-13(3-5-17(16)23)14-9-27-11-28-10-14/h3-11,20H,1-2H3,(H2,26,29)
InChIKeyCJNYTAMARKXEIM-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.22
Rot. Bonds5

About 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one (PubChem CID 153339163) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
PubChem CID153339163
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
SMILESCc1cc(C2(c3cc(-c4cncnc4)ccc3F)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H18F3N5O2/c1-12-7-15(4-6-18(12)32-20(24)25)22(19(31)30(2)21(26)29-22)16-8-13(3-5-17(16)23)14-9-27-11-28-10-14/h3-11,20H,1-2H3,(H2,26,29)
InChIKeyCJNYTAMARKXEIM-UHFFFAOYSA-N
XLogP3.22
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one (CID 153339163) is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one is Cc1cc(C2(c3cc(-c4cncnc4)ccc3F)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one?
The InChIKey is CJNYTAMARKXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-12-7-15(4-6-18(12)32-20(24)25)22(19(31)30(2)21(26)29-22)16-8-13(3-5-17(16)23)14-9-27-11-28-10-14/h3-11,20H,1-2H3,(H2,26,29).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one?
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one has a molecular weight of 441.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 153339163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).