methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate

C11H8ClFN4O2 — CID 58291683

IUPACmethyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)nc2)nc(N)c1Cl
InChIInChI=1S/C11H8ClFN4O2/c1-19-11(18)8-7(12)9(14)17-10(16-8)5-2-3-6(13)15-4-5/h2-4H,1H3,(H2,14,16,17)
InChIKeyWRJYVGBOVPKKLJ-UHFFFAOYSA-N
MW282.66 g/mol
LogP1.70
Rot. Bonds2

About methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate (PubChem CID 58291683) has the molecular formula C11H8ClFN4O2 and a molecular weight of 282.66 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
PubChem CID58291683
Molecular FormulaC11H8ClFN4O2
Molecular Weight282.66 g/mol
Exact Mass282.03
IUPAC Namemethyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)nc2)nc(N)c1Cl
InChIInChI=1S/C11H8ClFN4O2/c1-19-11(18)8-7(12)9(14)17-10(16-8)5-2-3-6(13)15-4-5/h2-4H,1H3,(H2,14,16,17)
InChIKeyWRJYVGBOVPKKLJ-UHFFFAOYSA-N
XLogP1.70
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate (CID 58291683) is methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(F)nc2)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate?
The InChIKey is WRJYVGBOVPKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O2/c1-19-11(18)8-7(12)9(14)17-10(16-8)5-2-3-6(13)15-4-5/h2-4H,1H3,(H2,14,16,17).
What are the key properties of methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate has a molecular weight of 282.66 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-(6-fluoro-3-pyridinyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58291683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).