N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide

C20H24ClN5O2 — CID 50749222

IUPACN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(N(Cc2nc3nc(C)c(Cl)c(C)n3n2)C(=O)CC(C)C)cc1
InChIInChI=1S/C20H24ClN5O2/c1-12(2)10-18(27)25(15-6-8-16(28-5)9-7-15)11-17-23-20-22-13(3)19(21)14(4)26(20)24-17/h6-9,12H,10-11H2,1-5H3
InChIKeyZKQPMXYCXFJNBV-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.98
Rot. Bonds6

About N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide

N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 50749222) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID50749222
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(N(Cc2nc3nc(C)c(Cl)c(C)n3n2)C(=O)CC(C)C)cc1
InChIInChI=1S/C20H24ClN5O2/c1-12(2)10-18(27)25(15-6-8-16(28-5)9-7-15)11-17-23-20-22-13(3)19(21)14(4)26(20)24-17/h6-9,12H,10-11H2,1-5H3
InChIKeyZKQPMXYCXFJNBV-UHFFFAOYSA-N
XLogP3.98
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.98
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]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 50749222) is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(N(Cc2nc3nc(C)c(Cl)c(C)n3n2)C(=O)CC(C)C)cc1.
What is the InChIKey of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is ZKQPMXYCXFJNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-12(2)10-18(27)25(15-6-8-16(28-5)9-7-15)11-17-23-20-22-13(3)19(21)14(4)26(20)24-17/h6-9,12H,10-11H2,1-5H3.
What are the key properties of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 401.90 g/mol, XLogP of 3.98, 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]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 50749222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).