6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione

C24H19ClF2N4O5 — CID 166056471

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)C([N+](=O)[O-])C2=O
InChIInChI=1S/C24H19ClF2N4O5/c1-10(2)19-20(11(3)28-9-29-19)30-21-12(23(32)22(24(30)33)31(34)35)8-13(25)16(18(21)27)17-14(26)6-5-7-15(17)36-4/h5-10,22H,1-4H3
InChIKeyFBBPYCLLQHKRPP-UHFFFAOYSA-N
MW516.89 g/mol
LogP5.02
Rot. Bonds5

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione (PubChem CID 166056471) has the molecular formula C24H19ClF2N4O5 and a molecular weight of 516.89 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione
PubChem CID166056471
Molecular FormulaC24H19ClF2N4O5
Molecular Weight516.89 g/mol
Exact Mass516.10
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)C([N+](=O)[O-])C2=O
InChIInChI=1S/C24H19ClF2N4O5/c1-10(2)19-20(11(3)28-9-29-19)30-21-12(23(32)22(24(30)33)31(34)35)8-13(25)16(18(21)27)17-14(26)6-5-7-15(17)36-4/h5-10,22H,1-4H3
InChIKeyFBBPYCLLQHKRPP-UHFFFAOYSA-N
XLogP5.02
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione (CID 166056471) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione is COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)C([N+](=O)[O-])C2=O.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione?
The InChIKey is FBBPYCLLQHKRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O5/c1-10(2)19-20(11(3)28-9-29-19)30-21-12(23(32)22(24(30)33)31(34)35)8-13(25)16(18(21)27)17-14(26)6-5-7-15(17)36-4/h5-10,22H,1-4H3.
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione has a molecular weight of 516.89 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinoline-2,4-dione is sourced from PubChem (CID 166056471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).