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

C18H17BrFN3O3 — CID 58448544

IUPAC2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3ccc(Br)o3)ccc2F)N=C1N
InChIInChI=1S/C18H17BrFN3O3/c1-18(9-16(25)23(2)17(21)22-18)11-7-10(3-4-12(11)20)8-13(24)14-5-6-15(19)26-14/h3-7H,8-9H2,1-2H3,(H2,21,22)
InChIKeyDWHOLKAAMQJZSP-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.00
Rot. Bonds4

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

2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448544) has the molecular formula C18H17BrFN3O3 and a molecular weight of 422.25 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448544
Molecular FormulaC18H17BrFN3O3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Name2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3ccc(Br)o3)ccc2F)N=C1N
InChIInChI=1S/C18H17BrFN3O3/c1-18(9-16(25)23(2)17(21)22-18)11-7-10(3-4-12(11)20)8-13(24)14-5-6-15(19)26-14/h3-7H,8-9H2,1-2H3,(H2,21,22)
InChIKeyDWHOLKAAMQJZSP-UHFFFAOYSA-N
XLogP3.00
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.00
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-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448544) is 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cc(CC(=O)c3ccc(Br)o3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is DWHOLKAAMQJZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O3/c1-18(9-16(25)23(2)17(21)22-18)11-7-10(3-4-12(11)20)8-13(24)14-5-6-15(19)26-14/h3-7H,8-9H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 422.25 g/mol, XLogP of 3.00, 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-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).