7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C20H23F2N5O — CID 121320213

IUPAC7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C)cc(C4CCC(F)(F)CC4)n3n2)cc1
InChIInChI=1S/C20H23F2N5O/c1-13-11-17(15-7-9-20(21,22)10-8-15)27-19(24-13)25-18(26-27)23-12-14-3-5-16(28-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,26)
InChIKeyADPCVWTXRFHSDC-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.35
Rot. Bonds5

About 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 121320213) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121320213
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C)cc(C4CCC(F)(F)CC4)n3n2)cc1
InChIInChI=1S/C20H23F2N5O/c1-13-11-17(15-7-9-20(21,22)10-8-15)27-19(24-13)25-18(26-27)23-12-14-3-5-16(28-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,26)
InChIKeyADPCVWTXRFHSDC-UHFFFAOYSA-N
XLogP4.35
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 121320213) is 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(CNc2nc3nc(C)cc(C4CCC(F)(F)CC4)n3n2)cc1.
What is the InChIKey of 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is ADPCVWTXRFHSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-13-11-17(15-7-9-20(21,22)10-8-15)27-19(24-13)25-18(26-27)23-12-14-3-5-16(28-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,26).
What are the key properties of 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 387.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 121320213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).