methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate

C16H9Cl2F3N4O2 — CID 56957679

IUPACmethyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(Cl)nc(Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H9Cl2F3N4O2/c1-27-14(26)10-6-9(17)11-12(23-10)13(25-15(18)24-11)22-8-4-2-7(3-5-8)16(19,20)21/h2-6H,1H3,(H,22,24,25)
InChIKeyWRJBYDDAQXORPV-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.88
Rot. Bonds3

About methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate

methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate (PubChem CID 56957679) has the molecular formula C16H9Cl2F3N4O2 and a molecular weight of 417.17 g/mol. Its IUPAC name is methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate
PubChem CID56957679
Molecular FormulaC16H9Cl2F3N4O2
Molecular Weight417.17 g/mol
Exact Mass416.01
IUPAC Namemethyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(Cl)nc(Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H9Cl2F3N4O2/c1-27-14(26)10-6-9(17)11-12(23-10)13(25-15(18)24-11)22-8-4-2-7(3-5-8)16(19,20)21/h2-6H,1H3,(H,22,24,25)
InChIKeyWRJBYDDAQXORPV-UHFFFAOYSA-N
XLogP4.88
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate (CID 56957679) is methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate is COC(=O)c1cc(Cl)c2nc(Cl)nc(Nc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is WRJBYDDAQXORPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4O2/c1-27-14(26)10-6-9(17)11-12(23-10)13(25-15(18)24-11)22-8-4-2-7(3-5-8)16(19,20)21/h2-6H,1H3,(H,22,24,25).
What are the key properties of methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate?
methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 417.17 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,8-dichloro-4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 56957679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).