2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine

C34H22Cl3F3N6O3 — CID 87482542

IUPAC2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine
SMILESCOc1cccc(-c2cc(N(c3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)c3c(Cl)nc(Cl)nc3-c3cccc(OC)c3)nc(Cl)n2)c1
InChIInChI=1S/C34H22Cl3F3N6O3/c1-47-23-7-3-5-19(15-23)26-18-28(43-32(36)42-26)46(30-29(44-33(37)45-31(30)35)20-6-4-8-24(16-20)48-2)21-9-11-22(12-10-21)49-25-13-14-41-27(17-25)34(38,39)40/h3-18H,1-2H3
InChIKeyQECKLBKVNQKJRE-UHFFFAOYSA-N
MW725.94 g/mol
LogP10.25
Rot. Bonds9

About 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine

2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine (PubChem CID 87482542) has the molecular formula C34H22Cl3F3N6O3 and a molecular weight of 725.94 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine.

Molecular Properties

Compound Name2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine
PubChem CID87482542
Molecular FormulaC34H22Cl3F3N6O3
Molecular Weight725.94 g/mol
Exact Mass724.08
IUPAC Name2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine
SMILESCOc1cccc(-c2cc(N(c3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)c3c(Cl)nc(Cl)nc3-c3cccc(OC)c3)nc(Cl)n2)c1
InChIInChI=1S/C34H22Cl3F3N6O3/c1-47-23-7-3-5-19(15-23)26-18-28(43-32(36)42-26)46(30-29(44-33(37)45-31(30)35)20-6-4-8-24(16-20)48-2)21-9-11-22(12-10-21)49-25-13-14-41-27(17-25)34(38,39)40/h3-18H,1-2H3
InChIKeyQECKLBKVNQKJRE-UHFFFAOYSA-N
XLogP10.25
TPSA95.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine?
The IUPAC name of 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine (CID 87482542) is 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine.
What is the SMILES notation for 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine?
The canonical SMILES for 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine is COc1cccc(-c2cc(N(c3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)c3c(Cl)nc(Cl)nc3-c3cccc(OC)c3)nc(Cl)n2)c1.
What is the InChIKey of 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine?
The InChIKey is QECKLBKVNQKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl3F3N6O3/c1-47-23-7-3-5-19(15-23)26-18-28(43-32(36)42-26)46(30-29(44-33(37)45-31(30)35)20-6-4-8-24(16-20)48-2)21-9-11-22(12-10-21)49-25-13-14-41-27(17-25)34(38,39)40/h3-18H,1-2H3.
What are the key properties of 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine?
2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine has a molecular weight of 725.94 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-chloro-6-(3-methoxyphenyl)pyrimidin-4-yl]-6-(3-methoxyphenyl)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-5-amine is sourced from PubChem (CID 87482542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).