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

C24H24FN3O3 — CID 58448803

IUPAC2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1ccc2oc(C(=O)Cc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)c(C)c2c1
InChIInChI=1S/C24H24FN3O3/c1-13-5-8-20-16(9-13)14(2)22(31-20)19(29)11-15-6-7-18(25)17(10-15)24(3)12-21(30)28(4)23(26)27-24/h5-10H,11-12H2,1-4H3,(H2,26,27)
InChIKeySHUNEXGLOUSMJC-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.01
Rot. Bonds4

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

2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448803) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448803
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1ccc2oc(C(=O)Cc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)c(C)c2c1
InChIInChI=1S/C24H24FN3O3/c1-13-5-8-20-16(9-13)14(2)22(31-20)19(29)11-15-6-7-18(25)17(10-15)24(3)12-21(30)28(4)23(26)27-24/h5-10H,11-12H2,1-4H3,(H2,26,27)
InChIKeySHUNEXGLOUSMJC-UHFFFAOYSA-N
XLogP4.01
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.01
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-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448803) is 2-amino-6-[5-[2-(3,5-dimethyl-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-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1ccc2oc(C(=O)Cc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)c(C)c2c1.
What is the InChIKey of 2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SHUNEXGLOUSMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-13-5-8-20-16(9-13)14(2)22(31-20)19(29)11-15-6-7-18(25)17(10-15)24(3)12-21(30)28(4)23(26)27-24/h5-10H,11-12H2,1-4H3,(H2,26,27).
What are the key properties of 2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 421.47 g/mol, XLogP of 4.01, 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-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).