methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate

C14H10ClF2N3O2 — CID 59432125

IUPACmethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)OC
InChIInChI=1S/C14H10ClF2N3O2/c1-3-6-11(14(21)22-2)19-13(20-12(6)18)7-4-10(17)8(15)5-9(7)16/h3-5H,1H2,2H3,(H2,18,19,20)
InChIKeyNFKARZHVEVEKJQ-UHFFFAOYSA-N
MW325.70 g/mol
LogP3.09
Rot. Bonds3

About methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432125) has the molecular formula C14H10ClF2N3O2 and a molecular weight of 325.70 g/mol. Its IUPAC name is methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432125
Molecular FormulaC14H10ClF2N3O2
Molecular Weight325.70 g/mol
Exact Mass325.04
IUPAC Namemethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)OC
InChIInChI=1S/C14H10ClF2N3O2/c1-3-6-11(14(21)22-2)19-13(20-12(6)18)7-4-10(17)8(15)5-9(7)16/h3-5H,1H2,2H3,(H2,18,19,20)
InChIKeyNFKARZHVEVEKJQ-UHFFFAOYSA-N
XLogP3.09
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate (CID 59432125) is methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is NFKARZHVEVEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3O2/c1-3-6-11(14(21)22-2)19-13(20-12(6)18)7-4-10(17)8(15)5-9(7)16/h3-5H,1H2,2H3,(H2,18,19,20).
What are the key properties of methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 325.70 g/mol, XLogP of 3.09, 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-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).