4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one

C17H17ClFN3O4 — CID 67708053

IUPAC4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one
SMILESCOc1ccc(F)c(C2(C3CCC(=O)CC3)N=CC([N+](=O)[O-])=C(Cl)N2)c1
InChIInChI=1S/C17H17ClFN3O4/c1-26-12-6-7-14(19)13(8-12)17(10-2-4-11(23)5-3-10)20-9-15(22(24)25)16(18)21-17/h6-10,21H,2-5H2,1H3
InChIKeyJKINTVSHVHFIBV-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.11
Rot. Bonds4

About 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one

4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one (PubChem CID 67708053) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one
PubChem CID67708053
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Name4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one
SMILESCOc1ccc(F)c(C2(C3CCC(=O)CC3)N=CC([N+](=O)[O-])=C(Cl)N2)c1
InChIInChI=1S/C17H17ClFN3O4/c1-26-12-6-7-14(19)13(8-12)17(10-2-4-11(23)5-3-10)20-9-15(22(24)25)16(18)21-17/h6-10,21H,2-5H2,1H3
InChIKeyJKINTVSHVHFIBV-UHFFFAOYSA-N
XLogP3.11
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one (CID 67708053) is 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one is COc1ccc(F)c(C2(C3CCC(=O)CC3)N=CC([N+](=O)[O-])=C(Cl)N2)c1.
What is the InChIKey of 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one?
The InChIKey is JKINTVSHVHFIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-26-12-6-7-14(19)13(8-12)17(10-2-4-11(23)5-3-10)20-9-15(22(24)25)16(18)21-17/h6-10,21H,2-5H2,1H3.
What are the key properties of 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one?
4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one has a molecular weight of 381.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 67708053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).