6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione

C15H17FN4O5 — CID 6977566

IUPAC6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cccc(F)c1[C@H](C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17FN4O5/c1-18-13(17)12(14(21)19(2)15(18)22)8(7-20(23)24)11-9(16)5-4-6-10(11)25-3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyDQAXUFHBWMQUGP-QMMMGPOBSA-N
MW352.32 g/mol
LogP0.22
Rot. Bonds5

About 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 6977566) has the molecular formula C15H17FN4O5 and a molecular weight of 352.32 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID6977566
Molecular FormulaC15H17FN4O5
Molecular Weight352.32 g/mol
Exact Mass352.12
IUPAC Name6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cccc(F)c1[C@H](C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17FN4O5/c1-18-13(17)12(14(21)19(2)15(18)22)8(7-20(23)24)11-9(16)5-4-6-10(11)25-3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyDQAXUFHBWMQUGP-QMMMGPOBSA-N
XLogP0.22
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 6977566) is 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione is COc1cccc(F)c1[C@H](C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DQAXUFHBWMQUGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17FN4O5/c1-18-13(17)12(14(21)19(2)15(18)22)8(7-20(23)24)11-9(16)5-4-6-10(11)25-3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1.
What are the key properties of 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 352.32 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1R)-1-(2-fluoro-6-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 6977566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).