methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate

C16H15ClFN3O2 — CID 59432110

IUPACmethyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2)nc1C(=O)OC
InChIInChI=1S/C16H15ClFN3O2/c1-4-10-13(16(22)23-3)20-15(21-14(10)19)9-5-6-12(17)11(7-9)8(2)18/h4-8H,1H2,2-3H3,(H2,19,20,21)
InChIKeyXUXBVDUYANUKKB-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.84
Rot. Bonds4

About methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432110) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432110
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Namemethyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2)nc1C(=O)OC
InChIInChI=1S/C16H15ClFN3O2/c1-4-10-13(16(22)23-3)20-15(21-14(10)19)9-5-6-12(17)11(7-9)8(2)18/h4-8H,1H2,2-3H3,(H2,19,20,21)
InChIKeyXUXBVDUYANUKKB-UHFFFAOYSA-N
XLogP3.84
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.84
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-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate (CID 59432110) is methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is XUXBVDUYANUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-4-10-13(16(22)23-3)20-15(21-14(10)19)9-5-6-12(17)11(7-9)8(2)18/h4-8H,1H2,2-3H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 335.77 g/mol, XLogP of 3.84, 4 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-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).