(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C21H21F3N6O — CID 58405323

IUPAC(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H21F3N6O/c1-3-15-19(31)28(2)16-13-26-20(27-18(16)29(15)11-9-21(22,23)24)30-12-10-25-17(30)14-7-5-4-6-8-14/h4-8,10,12-13,15H,3,9,11H2,1-2H3/t15-/m1/s1
InChIKeyKOKNYBBQIVDZCK-OAHLLOKOSA-N
MW430.43 g/mol
LogP3.84
Rot. Bonds5

About (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 58405323) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID58405323
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H21F3N6O/c1-3-15-19(31)28(2)16-13-26-20(27-18(16)29(15)11-9-21(22,23)24)30-12-10-25-17(30)14-7-5-4-6-8-14/h4-8,10,12-13,15H,3,9,11H2,1-2H3/t15-/m1/s1
InChIKeyKOKNYBBQIVDZCK-OAHLLOKOSA-N
XLogP3.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 58405323) is (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F.
What is the InChIKey of (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is KOKNYBBQIVDZCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-3-15-19(31)28(2)16-13-26-20(27-18(16)29(15)11-9-21(22,23)24)30-12-10-25-17(30)14-7-5-4-6-8-14/h4-8,10,12-13,15H,3,9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 430.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58405323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).