4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine

C19H15F2N3O4 — CID 158355686

IUPAC4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1ccc(F)cc1-c1cc(Cc2cc(F)c(OC)c([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C19H15F2N3O4/c1-27-18-4-3-12(20)8-14(18)16-9-13(22-10-23-16)5-11-6-15(21)19(28-2)17(7-11)24(25)26/h3-4,6-10H,5H2,1-2H3
InChIKeyFGKMWZIGUSOYCN-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.94
Rot. Bonds6

About 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine

4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine (PubChem CID 158355686) has the molecular formula C19H15F2N3O4 and a molecular weight of 387.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
PubChem CID158355686
Molecular FormulaC19H15F2N3O4
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1ccc(F)cc1-c1cc(Cc2cc(F)c(OC)c([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C19H15F2N3O4/c1-27-18-4-3-12(20)8-14(18)16-9-13(22-10-23-16)5-11-6-15(21)19(28-2)17(7-11)24(25)26/h3-4,6-10H,5H2,1-2H3
InChIKeyFGKMWZIGUSOYCN-UHFFFAOYSA-N
XLogP3.94
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.94
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-[(4-ethoxy-3-nitrophenyl)methyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidine
CID 158346630
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene
CID 166073962
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 141365926
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
4-(5-fluoro-2-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769276
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
2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenol
CID 130232591
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine (CID 158355686) is 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine is COc1ccc(F)cc1-c1cc(Cc2cc(F)c(OC)c([N+](=O)[O-])c2)ncn1.
What is the InChIKey of 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine?
The InChIKey is FGKMWZIGUSOYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4/c1-27-18-4-3-12(20)8-14(18)16-9-13(22-10-23-16)5-11-6-15(21)19(28-2)17(7-11)24(25)26/h3-4,6-10H,5H2,1-2H3.
What are the key properties of 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine?
4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine has a molecular weight of 387.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine is sourced from PubChem (CID 158355686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).