N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C22H25Cl2N5O — CID 23604194

IUPACN-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(-c3ccc(Cl)cc3Cl)nn2c(C)c1CCC(=O)NC1CCCCC1
InChIInChI=1S/C22H25Cl2N5O/c1-13-17(10-11-20(30)26-16-6-4-3-5-7-16)14(2)29-22(25-13)27-21(28-29)18-9-8-15(23)12-19(18)24/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,26,30)
InChIKeyOTTPLWHHNACHPH-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.10
Rot. Bonds5

About N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 23604194) has the molecular formula C22H25Cl2N5O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID23604194
Molecular FormulaC22H25Cl2N5O
Molecular Weight446.38 g/mol
Exact Mass445.14
IUPAC NameN-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(-c3ccc(Cl)cc3Cl)nn2c(C)c1CCC(=O)NC1CCCCC1
InChIInChI=1S/C22H25Cl2N5O/c1-13-17(10-11-20(30)26-16-6-4-3-5-7-16)14(2)29-22(25-13)27-21(28-29)18-9-8-15(23)12-19(18)24/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,26,30)
InChIKeyOTTPLWHHNACHPH-UHFFFAOYSA-N
XLogP5.10
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 23604194) is N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(-c3ccc(Cl)cc3Cl)nn2c(C)c1CCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is OTTPLWHHNACHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O/c1-13-17(10-11-20(30)26-16-6-4-3-5-7-16)14(2)29-22(25-13)27-21(28-29)18-9-8-15(23)12-19(18)24/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,26,30).
What are the key properties of N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 446.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 23604194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).