methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate

C14H12FN3O4 — CID 90409124

IUPACmethyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C=O)cc2F)nc(N)c1OC
InChIInChI=1S/C14H12FN3O4/c1-21-11-10(14(20)22-2)17-13(18-12(11)16)8-4-3-7(6-19)5-9(8)15/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyHZTUJBORYGIYIQ-UHFFFAOYSA-N
MW305.27 g/mol
LogP1.47
Rot. Bonds4

About methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate

methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate (PubChem CID 90409124) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
PubChem CID90409124
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Namemethyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C=O)cc2F)nc(N)c1OC
InChIInChI=1S/C14H12FN3O4/c1-21-11-10(14(20)22-2)17-13(18-12(11)16)8-4-3-7(6-19)5-9(8)15/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyHZTUJBORYGIYIQ-UHFFFAOYSA-N
XLogP1.47
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate (CID 90409124) is methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C=O)cc2F)nc(N)c1OC.
What is the InChIKey of methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate?
The InChIKey is HZTUJBORYGIYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-21-11-10(14(20)22-2)17-13(18-12(11)16)8-4-3-7(6-19)5-9(8)15/h3-6H,1-2H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate?
methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate has a molecular weight of 305.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 90409124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).