N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide

C22H20ClN5O2 — CID 50748932

IUPACN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide
SMILESCc1nc2nc(CN(C(=O)COc3ccccc3)c3ccccc3)nn2c(C)c1Cl
InChIInChI=1S/C22H20ClN5O2/c1-15-21(23)16(2)28-22(24-15)25-19(26-28)13-27(17-9-5-3-6-10-17)20(29)14-30-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyABBHYUWJWYRSJL-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.01
Rot. Bonds6

About N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide

N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide (PubChem CID 50748932) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide.

Molecular Properties

Compound NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide
PubChem CID50748932
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide
SMILESCc1nc2nc(CN(C(=O)COc3ccccc3)c3ccccc3)nn2c(C)c1Cl
InChIInChI=1S/C22H20ClN5O2/c1-15-21(23)16(2)28-22(24-15)25-19(26-28)13-27(17-9-5-3-6-10-17)20(29)14-30-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyABBHYUWJWYRSJL-UHFFFAOYSA-N
XLogP4.01
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide?
The IUPAC name of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide (CID 50748932) is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide.
What is the SMILES notation for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide?
The canonical SMILES for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide is Cc1nc2nc(CN(C(=O)COc3ccccc3)c3ccccc3)nn2c(C)c1Cl.
What is the InChIKey of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide?
The InChIKey is ABBHYUWJWYRSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-15-21(23)16(2)28-22(24-15)25-19(26-28)13-27(17-9-5-3-6-10-17)20(29)14-30-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide?
N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide has a molecular weight of 421.89 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-phenoxy-N-phenylacetamide is sourced from PubChem (CID 50748932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).