5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H20ClF2N5O — CID 15544759

IUPAC5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2NC(C)C(C)(C)C)c(F)c1
InChIInChI=1S/C18H20ClF2N5O/c1-9(18(2,3)4)24-16-14(15(19)25-17-22-8-23-26(16)17)13-11(20)6-10(27-5)7-12(13)21/h6-9,24H,1-5H3
InChIKeyOUTWTSDRXGYYLY-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.58
Rot. Bonds4

About 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 15544759) has the molecular formula C18H20ClF2N5O and a molecular weight of 395.84 g/mol. Its IUPAC name is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID15544759
Molecular FormulaC18H20ClF2N5O
Molecular Weight395.84 g/mol
Exact Mass395.13
IUPAC Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2NC(C)C(C)(C)C)c(F)c1
InChIInChI=1S/C18H20ClF2N5O/c1-9(18(2,3)4)24-16-14(15(19)25-17-22-8-23-26(16)17)13-11(20)6-10(27-5)7-12(13)21/h6-9,24H,1-5H3
InChIKeyOUTWTSDRXGYYLY-UHFFFAOYSA-N
XLogP4.58
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 15544759) is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1cc(F)c(-c2c(Cl)nc3ncnn3c2NC(C)C(C)(C)C)c(F)c1.
What is the InChIKey of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OUTWTSDRXGYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O/c1-9(18(2,3)4)24-16-14(15(19)25-17-22-8-23-26(16)17)13-11(20)6-10(27-5)7-12(13)21/h6-9,24H,1-5H3.
What are the key properties of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 395.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 15544759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).