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

C19H12ClF6N3O3 — CID 87266438

IUPACmethyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C19H12ClF6N3O3/c1-31-17(30)14-13(20)16(27-8-10-3-2-6-32-10)29-15(28-14)11-5-4-9(18(21,22)23)7-12(11)19(24,25)26/h2-7H,8H2,1H3,(H,27,28,29)
InChIKeyIBJCDOGSIQETGH-UHFFFAOYSA-N
MW479.76 g/mol
LogP5.83
Rot. Bonds5

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

methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 87266438) has the molecular formula C19H12ClF6N3O3 and a molecular weight of 479.76 g/mol. Its IUPAC name is methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID87266438
Molecular FormulaC19H12ClF6N3O3
Molecular Weight479.76 g/mol
Exact Mass479.05
IUPAC Namemethyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C19H12ClF6N3O3/c1-31-17(30)14-13(20)16(27-8-10-3-2-6-32-10)29-15(28-14)11-5-4-9(18(21,22)23)7-12(11)19(24,25)26/h2-7H,8H2,1H3,(H,27,28,29)
InChIKeyIBJCDOGSIQETGH-UHFFFAOYSA-N
XLogP5.83
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 87266438) is methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is IBJCDOGSIQETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O3/c1-31-17(30)14-13(20)16(27-8-10-3-2-6-32-10)29-15(28-14)11-5-4-9(18(21,22)23)7-12(11)19(24,25)26/h2-7H,8H2,1H3,(H,27,28,29).
What are the key properties of methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 479.76 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 87266438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).