methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

C18H12Cl2F3N3O3 — CID 58220608

IUPACmethyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C18H12Cl2F3N3O3/c1-28-17(27)14-13(20)16(24-8-10-3-2-6-29-10)26-15(25-14)11-5-4-9(19)7-12(11)18(21,22)23/h2-7H,8H2,1H3,(H,24,25,26)
InChIKeyYNABOSAQSJSANB-UHFFFAOYSA-N
MW446.21 g/mol
LogP5.46
Rot. Bonds5

About methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220608) has the molecular formula C18H12Cl2F3N3O3 and a molecular weight of 446.21 g/mol. Its IUPAC name is methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220608
Molecular FormulaC18H12Cl2F3N3O3
Molecular Weight446.21 g/mol
Exact Mass445.02
IUPAC Namemethyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C18H12Cl2F3N3O3/c1-28-17(27)14-13(20)16(24-8-10-3-2-6-29-10)26-15(25-14)11-5-4-9(19)7-12(11)18(21,22)23/h2-7H,8H2,1H3,(H,24,25,26)
InChIKeyYNABOSAQSJSANB-UHFFFAOYSA-N
XLogP5.46
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.21
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 87266438
methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxylate
CID 67095104
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220919
methyl 5-chloro-2-(3-fluoro-4-methoxyphenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67094420
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 158544121
benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67496252
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylic acid
CID 42642642
5-chloro-2-cyclopropyl-N-(furan-2-yl)-6-(furan-2-ylmethylamino)-N-methylpyrimidine-4-carboxamide
CID 67094590
methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 87422205
N-(5-chloro-2-methoxyphenyl)-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109303347

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220608) is methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is YNABOSAQSJSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O3/c1-28-17(27)14-13(20)16(24-8-10-3-2-6-29-10)26-15(25-14)11-5-4-9(19)7-12(11)18(21,22)23/h2-7H,8H2,1H3,(H,24,25,26).
What are the key properties of methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 446.21 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).