4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine

C20H18FN3O4 — CID 158346630

IUPAC4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine
SMILESCCOc1ccc(Cc2cc(-c3ccc(F)cc3OC)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-3-28-19-7-4-13(9-18(19)24(25)26)8-15-11-17(23-12-22-15)16-6-5-14(21)10-20(16)27-2/h4-7,9-12H,3,8H2,1-2H3
InChIKeyHABXJVJNDIAYNV-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.19
Rot. Bonds7

About 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine

4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine (PubChem CID 158346630) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine
PubChem CID158346630
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine
SMILESCCOc1ccc(Cc2cc(-c3ccc(F)cc3OC)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-3-28-19-7-4-13(9-18(19)24(25)26)8-15-11-17(23-12-22-15)16-6-5-14(21)10-20(16)27-2/h4-7,9-12H,3,8H2,1-2H3
InChIKeyHABXJVJNDIAYNV-UHFFFAOYSA-N
XLogP4.19
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine
CID 158346629
4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 158355686
5-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
CID 160551262
2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenol
CID 130232591
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
5-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]pyridin-2-amine
CID 75498230
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521005

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine (CID 158346630) is 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine is CCOc1ccc(Cc2cc(-c3ccc(F)cc3OC)ncn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine?
The InChIKey is HABXJVJNDIAYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-3-28-19-7-4-13(9-18(19)24(25)26)8-15-11-17(23-12-22-15)16-6-5-14(21)10-20(16)27-2/h4-7,9-12H,3,8H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine?
4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine has a molecular weight of 383.38 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine is sourced from PubChem (CID 158346630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).