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

C23H22FN3O3 — CID 58448542

IUPAC2-amino-6-[2-fluoro-5-[2-(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)oc2ccccc12
InChIInChI=1S/C23H22FN3O3/c1-13-15-6-4-5-7-19(15)30-21(13)18(28)11-14-8-9-17(24)16(10-14)23(2)12-20(29)27(3)22(25)26-23/h4-10H,11-12H2,1-3H3,(H2,25,26)
InChIKeyQXFVTYSXAMXIKP-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.70
Rot. Bonds4

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

2-amino-6-[2-fluoro-5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448542) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[2-(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-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448542
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-amino-6-[2-fluoro-5-[2-(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)oc2ccccc12
InChIInChI=1S/C23H22FN3O3/c1-13-15-6-4-5-7-19(15)30-21(13)18(28)11-14-8-9-17(24)16(10-14)23(2)12-20(29)27(3)22(25)26-23/h4-10H,11-12H2,1-3H3,(H2,25,26)
InChIKeyQXFVTYSXAMXIKP-UHFFFAOYSA-N
XLogP3.70
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.70
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-(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-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448542) is 2-amino-6-[2-fluoro-5-[2-(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-(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-(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)oc2ccccc12.
What is the InChIKey of 2-amino-6-[2-fluoro-5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is QXFVTYSXAMXIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-13-15-6-4-5-7-19(15)30-21(13)18(28)11-14-8-9-17(24)16(10-14)23(2)12-20(29)27(3)22(25)26-23/h4-10H,11-12H2,1-3H3,(H2,25,26).
What are the key properties of 2-amino-6-[2-fluoro-5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[2-fluoro-5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 407.45 g/mol, XLogP of 3.70, 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-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).