2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one

C22H21F4N3O3 — CID 166805151

IUPAC2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(Cn2cc(OC)c(=O)nc2Nc2ccc(OC(F)F)cc2C)cc(F)c1F
InChIInChI=1S/C22H21F4N3O3/c1-4-14-8-13(9-16(23)19(14)24)10-29-11-18(31-3)20(30)28-22(29)27-17-6-5-15(7-12(17)2)32-21(25)26/h5-9,11,21H,4,10H2,1-3H3,(H,27,28,30)
InChIKeyGOZIPRHRWKFDMO-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.79
Rot. Bonds8

About 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 166805151) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID166805151
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(Cn2cc(OC)c(=O)nc2Nc2ccc(OC(F)F)cc2C)cc(F)c1F
InChIInChI=1S/C22H21F4N3O3/c1-4-14-8-13(9-16(23)19(14)24)10-29-11-18(31-3)20(30)28-22(29)27-17-6-5-15(7-12(17)2)32-21(25)26/h5-9,11,21H,4,10H2,1-3H3,(H,27,28,30)
InChIKeyGOZIPRHRWKFDMO-UHFFFAOYSA-N
XLogP4.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 166805151) is 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1cc(Cn2cc(OC)c(=O)nc2Nc2ccc(OC(F)F)cc2C)cc(F)c1F.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is GOZIPRHRWKFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-4-14-8-13(9-16(23)19(14)24)10-29-11-18(31-3)20(30)28-22(29)27-17-6-5-15(7-12(17)2)32-21(25)26/h5-9,11,21H,4,10H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 451.42 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 166805151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).