2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H20FN3O3 — CID 58448648

IUPAC2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4o3)ccc2F)N=C1N
InChIInChI=1S/C22H20FN3O3/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyBZBKYQPXTOAHBZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.39
Rot. Bonds4

About 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448648) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448648
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4o3)ccc2F)N=C1N
InChIInChI=1S/C22H20FN3O3/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyBZBKYQPXTOAHBZ-UHFFFAOYSA-N
XLogP3.39
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448648) is 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4o3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is BZBKYQPXTOAHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 393.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).