4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one

C19H18Cl2FN3O2 — CID 167376922

IUPAC4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)[n+]([O-])c21
InChIInChI=1S/C19H18Cl2FN3O2/c1-9(2)11-6-5-7-12(10(3)4)15(11)24-18-13(16(20)23-19(24)26)8-14(22)17(21)25(18)27/h5-10H,1-4H3
InChIKeyAPJUICTVRLWSQR-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.71
Rot. Bonds3

About 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one

4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one (PubChem CID 167376922) has the molecular formula C19H18Cl2FN3O2 and a molecular weight of 410.28 g/mol. Its IUPAC name is 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one.

Molecular Properties

Compound Name4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one
PubChem CID167376922
Molecular FormulaC19H18Cl2FN3O2
Molecular Weight410.28 g/mol
Exact Mass409.08
IUPAC Name4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)[n+]([O-])c21
InChIInChI=1S/C19H18Cl2FN3O2/c1-9(2)11-6-5-7-12(10(3)4)15(11)24-18-13(16(20)23-19(24)26)8-14(22)17(21)25(18)27/h5-10H,1-4H3
InChIKeyAPJUICTVRLWSQR-UHFFFAOYSA-N
XLogP4.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one?
The IUPAC name of 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one (CID 167376922) is 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one.
What is the SMILES notation for 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one?
The canonical SMILES for 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one is CC(C)c1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)[n+]([O-])c21.
What is the InChIKey of 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one?
The InChIKey is APJUICTVRLWSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O2/c1-9(2)11-6-5-7-12(10(3)4)15(11)24-18-13(16(20)23-19(24)26)8-14(22)17(21)25(18)27/h5-10H,1-4H3.
What are the key properties of 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one?
4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one has a molecular weight of 410.28 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one is sourced from PubChem (CID 167376922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).