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

C23H21F2N3O3 — CID 58448518

IUPAC2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(F)cc12
InChIInChI=1S/C23H21F2N3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27)
InChIKeyHWEVMWYFTCOWMN-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.84
Rot. Bonds4

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

2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448518) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448518
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(F)cc12
InChIInChI=1S/C23H21F2N3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27)
InChIKeyHWEVMWYFTCOWMN-UHFFFAOYSA-N
XLogP3.84
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448518) is 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(F)cc12.
What is the InChIKey of 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is HWEVMWYFTCOWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).