methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate

C15H13ClFN3O2 — CID 59432120

IUPACmethyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)OC
InChIInChI=1S/C15H13ClFN3O2/c1-4-8-12(15(21)22-3)19-14(20-13(8)18)9-5-7(2)10(16)6-11(9)17/h4-6H,1H2,2-3H3,(H2,18,19,20)
InChIKeyBDMIOWVZTKDWIZ-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.26
Rot. Bonds3

About methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432120) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432120
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Namemethyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)OC
InChIInChI=1S/C15H13ClFN3O2/c1-4-8-12(15(21)22-3)19-14(20-13(8)18)9-5-7(2)10(16)6-11(9)17/h4-6H,1H2,2-3H3,(H2,18,19,20)
InChIKeyBDMIOWVZTKDWIZ-UHFFFAOYSA-N
XLogP3.26
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate (CID 59432120) is methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is BDMIOWVZTKDWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c1-4-8-12(15(21)22-3)19-14(20-13(8)18)9-5-7(2)10(16)6-11(9)17/h4-6H,1H2,2-3H3,(H2,18,19,20).
What are the key properties of methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 321.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).