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

C27H16Cl2F6N4O2 — CID 24891270

IUPAC4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine
SMILESCn1ccc2ccc(-c3nc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(N)c(Oc4ccc(Cl)c(C(F)(F)F)c4)n3)cc21
InChIInChI=1S/C27H16Cl2F6N4O2/c1-39-9-8-13-2-3-14(10-21(13)39)23-37-24(40-15-4-6-19(28)17(11-15)26(30,31)32)22(36)25(38-23)41-16-5-7-20(29)18(12-16)27(33,34)35/h2-12H,36H2,1H3
InChIKeyXPVQJOLZWSMTCN-UHFFFAOYSA-N
MW613.35 g/mol
LogP9.15
Rot. Bonds5

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

4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine (PubChem CID 24891270) has the molecular formula C27H16Cl2F6N4O2 and a molecular weight of 613.35 g/mol. Its IUPAC name is 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine
PubChem CID24891270
Molecular FormulaC27H16Cl2F6N4O2
Molecular Weight613.35 g/mol
Exact Mass612.06
IUPAC Name4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine
SMILESCn1ccc2ccc(-c3nc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(N)c(Oc4ccc(Cl)c(C(F)(F)F)c4)n3)cc21
InChIInChI=1S/C27H16Cl2F6N4O2/c1-39-9-8-13-2-3-14(10-21(13)39)23-37-24(40-15-4-6-19(28)17(11-15)26(30,31)32)22(36)25(38-23)41-16-5-7-20(29)18(12-16)27(33,34)35/h2-12H,36H2,1H3
InChIKeyXPVQJOLZWSMTCN-UHFFFAOYSA-N
XLogP9.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.35
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 175385358
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine
CID 24891223
2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 86637885
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
CID 66940256
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
1-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)benzene
CID 59627189
3-chloro-6-[4-chloro-3-(trifluoromethyl)phenoxy]pyridazine
CID 154125386
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 31196241
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine (CID 24891270) is 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine is Cn1ccc2ccc(-c3nc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(N)c(Oc4ccc(Cl)c(C(F)(F)F)c4)n3)cc21.
What is the InChIKey of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine?
The InChIKey is XPVQJOLZWSMTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F6N4O2/c1-39-9-8-13-2-3-14(10-21(13)39)23-37-24(40-15-4-6-19(28)17(11-15)26(30,31)32)22(36)25(38-23)41-16-5-7-20(29)18(12-16)27(33,34)35/h2-12H,36H2,1H3.
What are the key properties of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine?
4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine has a molecular weight of 613.35 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1-methylindol-6-yl)pyrimidin-5-amine is sourced from PubChem (CID 24891270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).