4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C33H22ClF6N5O2 — CID 159163010

IUPAC4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2nc(C)cc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2c1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C22H16F3N3O2.C11H6ClF3N2/c1-13-9-20(17-10-16(29-2)7-8-18(17)28-13)30-21-11-19(26-12-27-21)14-3-5-15(6-4-14)22(23,24)25;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h3-12H,1-2H3;1-6H
InChIKeyKKSSDLWFTFCZME-UHFFFAOYSA-N
MW670.01 g/mol
LogP9.64
Rot. Bonds5

About 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 159163010) has the molecular formula C33H22ClF6N5O2 and a molecular weight of 670.01 g/mol. Its IUPAC name is 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID159163010
Molecular FormulaC33H22ClF6N5O2
Molecular Weight670.01 g/mol
Exact Mass669.14
IUPAC Name4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2nc(C)cc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2c1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C22H16F3N3O2.C11H6ClF3N2/c1-13-9-20(17-10-16(29-2)7-8-18(17)28-13)30-21-11-19(26-12-27-21)14-3-5-15(6-4-14)22(23,24)25;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h3-12H,1-2H3;1-6H
InChIKeyKKSSDLWFTFCZME-UHFFFAOYSA-N
XLogP9.64
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.01
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 159163010) is 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is COc1ccc2nc(C)cc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2c1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1.
What is the InChIKey of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is KKSSDLWFTFCZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2.C11H6ClF3N2/c1-13-9-20(17-10-16(29-2)7-8-18(17)28-13)30-21-11-19(26-12-27-21)14-3-5-15(6-4-14)22(23,24)25;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h3-12H,1-2H3;1-6H.
What are the key properties of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 670.01 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 159163010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).