3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

C20H18FN3O5 — CID 87729018

IUPAC3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(C)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H18FN3O5/c1-13-17(24(27)28)19(25)23(18(21)15-6-4-3-5-7-15)20(26)22(13)12-14-8-10-16(29-2)11-9-14/h3-11,18H,12H2,1-2H3
InChIKeyYPDDDPQMTZHYCM-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.80
Rot. Bonds6

About 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 87729018) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
PubChem CID87729018
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(C)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H18FN3O5/c1-13-17(24(27)28)19(25)23(18(21)15-6-4-3-5-7-15)20(26)22(13)12-14-8-10-16(29-2)11-9-14/h3-11,18H,12H2,1-2H3
InChIKeyYPDDDPQMTZHYCM-UHFFFAOYSA-N
XLogP2.80
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (CID 87729018) is 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2c(C)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1.
What is the InChIKey of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is YPDDDPQMTZHYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-13-17(24(27)28)19(25)23(18(21)15-6-4-3-5-7-15)20(26)22(13)12-14-8-10-16(29-2)11-9-14/h3-11,18H,12H2,1-2H3.
What are the key properties of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 399.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87729018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).