5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one

C11H6ClF2N3O3 — CID 139921154

IUPAC5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C11H6ClF2N3O3/c1-4-15-10(9(12)11(18)16-4)5-2-7(14)8(17(19)20)3-6(5)13/h2-3H,1H3,(H,15,16,18)
InChIKeyGAVAOZBSRNZBID-UHFFFAOYSA-N
MW301.64 g/mol
LogP2.59
Rot. Bonds2

About 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one

5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 139921154) has the molecular formula C11H6ClF2N3O3 and a molecular weight of 301.64 g/mol. Its IUPAC name is 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one
PubChem CID139921154
Molecular FormulaC11H6ClF2N3O3
Molecular Weight301.64 g/mol
Exact Mass301.01
IUPAC Name5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C11H6ClF2N3O3/c1-4-15-10(9(12)11(18)16-4)5-2-7(14)8(17(19)20)3-6(5)13/h2-3H,1H3,(H,15,16,18)
InChIKeyGAVAOZBSRNZBID-UHFFFAOYSA-N
XLogP2.59
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-3-(difluoromethyl)-6-(2,4-difluoro-5-nitrophenyl)-2-methylpyrimidin-4-one
CID 139921170
5-Chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one
CID 139921193
4-methyl-2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 136050538
6-Chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581953
6-Chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one
CID 114584451
5-fluoro-4-methyl-2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 136238489
4-(chloromethyl)-2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one
CID 136278209
2-(2,6-difluoro-3-nitrophenyl)-4-methyl-1H-pyrimidin-6-one
CID 136285196
2-(2,6-difluoro-3-nitrophenyl)-4-propyl-1H-pyrimidin-6-one
CID 136285197
4-amino-2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one
CID 136285198
2-(2,6-difluoro-3-nitrophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 136285199
2-(2,6-difluoro-3-nitrophenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136285200

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one (CID 139921154) is 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is GAVAOZBSRNZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N3O3/c1-4-15-10(9(12)11(18)16-4)5-2-7(14)8(17(19)20)3-6(5)13/h2-3H,1H3,(H,15,16,18).
What are the key properties of 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one?
5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 301.64 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139921154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).