2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one

C21H21FN4O2 — CID 158814290

IUPAC2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one
SMILESCC#Cc1cc(C2(c3ccc(OC(C)F)c(C)c3)N=C(N)N(C)C2=O)ccn1
InChIInChI=1S/C21H21FN4O2/c1-5-6-17-12-16(9-10-24-17)21(19(27)26(4)20(23)25-21)15-7-8-18(13(2)11-15)28-14(3)22/h7-12,14H,1-4H3,(H2,23,25)
InChIKeyRDYWAXMNXLUWSU-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.49
Rot. Bonds4

About 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one

2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one (PubChem CID 158814290) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one
PubChem CID158814290
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one
SMILESCC#Cc1cc(C2(c3ccc(OC(C)F)c(C)c3)N=C(N)N(C)C2=O)ccn1
InChIInChI=1S/C21H21FN4O2/c1-5-6-17-12-16(9-10-24-17)21(19(27)26(4)20(23)25-21)15-7-8-18(13(2)11-15)28-14(3)22/h7-12,14H,1-4H3,(H2,23,25)
InChIKeyRDYWAXMNXLUWSU-UHFFFAOYSA-N
XLogP2.49
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(1-methylpyrazol-4-yl)imidazol-4-one
CID 138468759
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(2-fluoroethoxy)phenyl]-3-methylimidazol-4-one
CID 25069565
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 25073048
2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 161015471
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one
CID 118654988
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
CID 153339163
(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 160958119
(5R)-2-amino-5-[4-(difluoromethoxy)-3-ethenylphenyl]-3-methyl-5-phenylimidazol-4-one
CID 69002381
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 159678224
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne
CID 157258797
(5R)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 11682506
2-amino-5-[4-(difluoromethoxy)-3-propylphenyl]-3-methyl-5-phenylimidazol-4-one
CID 25071168

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one?
The IUPAC name of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one (CID 158814290) is 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one is CC#Cc1cc(C2(c3ccc(OC(C)F)c(C)c3)N=C(N)N(C)C2=O)ccn1.
What is the InChIKey of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one?
The InChIKey is RDYWAXMNXLUWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-5-6-17-12-16(9-10-24-17)21(19(27)26(4)20(23)25-21)15-7-8-18(13(2)11-15)28-14(3)22/h7-12,14H,1-4H3,(H2,23,25).
What are the key properties of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one?
2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one has a molecular weight of 380.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one is sourced from PubChem (CID 158814290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).