2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

C26H13Cl2F6N3O2S — CID 24891321

IUPAC2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2cc3ccccc3s2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H13Cl2F6N3O2S/c27-17-7-5-13(10-15(17)25(29,30)31)38-23-21(35)24(39-14-6-8-18(28)16(11-14)26(32,33)34)37-22(36-23)20-9-12-3-1-2-4-19(12)40-20/h1-11H,35H2
InChIKeyYFSNFLHSRHLSKN-UHFFFAOYSA-N
MW616.37 g/mol
LogP9.87
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (PubChem CID 24891321) has the molecular formula C26H13Cl2F6N3O2S and a molecular weight of 616.37 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
PubChem CID24891321
Molecular FormulaC26H13Cl2F6N3O2S
Molecular Weight616.37 g/mol
Exact Mass615.00
IUPAC Name2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2cc3ccccc3s2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H13Cl2F6N3O2S/c27-17-7-5-13(10-15(17)25(29,30)31)38-23-21(35)24(39-14-6-8-18(28)16(11-14)26(32,33)34)37-22(36-23)20-9-12-3-1-2-4-19(12)40-20/h1-11H,35H2
InChIKeyYFSNFLHSRHLSKN-UHFFFAOYSA-N
XLogP9.87
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.37
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (CID 24891321) is 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is Nc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2cc3ccccc3s2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The InChIKey is YFSNFLHSRHLSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Cl2F6N3O2S/c27-17-7-5-13(10-15(17)25(29,30)31)38-23-21(35)24(39-14-6-8-18(28)16(11-14)26(32,33)34)37-22(36-23)20-9-12-3-1-2-4-19(12)40-20/h1-11H,35H2.
What are the key properties of 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine has a molecular weight of 616.37 g/mol, XLogP of 9.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is sourced from PubChem (CID 24891321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).