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

C18H13F2N3O3 — CID 158346629

IUPAC4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine
SMILESCOc1cc(F)ccc1-c1cc(Cc2ccc(F)c([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C18H13F2N3O3/c1-26-18-8-12(19)3-4-14(18)16-9-13(21-10-22-16)6-11-2-5-15(20)17(7-11)23(24)25/h2-5,7-10H,6H2,1H3
InChIKeyTYRRAWXHKMXNDT-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.93
Rot. Bonds5

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

4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine (PubChem CID 158346629) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine
PubChem CID158346629
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine
SMILESCOc1cc(F)ccc1-c1cc(Cc2ccc(F)c([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C18H13F2N3O3/c1-26-18-8-12(19)3-4-14(18)16-9-13(21-10-22-16)6-11-2-5-15(20)17(7-11)23(24)25/h2-5,7-10H,6H2,1H3
InChIKeyTYRRAWXHKMXNDT-UHFFFAOYSA-N
XLogP3.93
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine
CID 158346630
4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 158355686
5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
CID 159366322
2-chloro-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzoic acid
CID 161421648
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenol
CID 130232591
5-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
CID 160551262
5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
CID 122368998
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
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
4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 159565656

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine (CID 158346629) is 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine is COc1cc(F)ccc1-c1cc(Cc2ccc(F)c([N+](=O)[O-])c2)ncn1.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine?
The InChIKey is TYRRAWXHKMXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c1-26-18-8-12(19)3-4-14(18)16-9-13(21-10-22-16)6-11-2-5-15(20)17(7-11)23(24)25/h2-5,7-10H,6H2,1H3.
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine?
4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine has a molecular weight of 357.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine is sourced from PubChem (CID 158346629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).