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

C13H10Cl2FN3O3 — CID 16656801

IUPACmethyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Cl
InChIInChI=1S/C13H10Cl2FN3O3/c1-21-10-6(14)4-3-5(8(10)16)12-18-9(13(20)22-2)7(15)11(17)19-12/h3-4H,1-2H3,(H2,17,18,19)
InChIKeyCLQREWNDDSMAPG-UHFFFAOYSA-N
MW346.15 g/mol
LogP2.97
Rot. Bonds3

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

methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (PubChem CID 16656801) has the molecular formula C13H10Cl2FN3O3 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
PubChem CID16656801
Molecular FormulaC13H10Cl2FN3O3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Namemethyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Cl
InChIInChI=1S/C13H10Cl2FN3O3/c1-21-10-6(14)4-3-5(8(10)16)12-18-9(13(20)22-2)7(15)11(17)19-12/h3-4H,1-2H3,(H2,17,18,19)
InChIKeyCLQREWNDDSMAPG-UHFFFAOYSA-N
XLogP2.97
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (CID 16656801) is methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The InChIKey is CLQREWNDDSMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O3/c1-21-10-6(14)4-3-5(8(10)16)12-18-9(13(20)22-2)7(15)11(17)19-12/h3-4H,1-2H3,(H2,17,18,19).
What are the key properties of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 2.97, 3 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-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 16656801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).