7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine

C26H29Cl2N7O2 — CID 159450464

IUPAC7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine
SMILESCOc1ccc(Cl)c(-c2cc(C)c3nc(N)nnc3c2)c1.Cc1nc(Cl)cc(OCCN2CCCC2)n1
InChIInChI=1S/C15H13ClN4O.C11H16ClN3O/c1-8-5-9(6-13-14(8)18-15(17)20-19-13)11-7-10(21-2)3-4-12(11)16;1-9-13-10(12)8-11(14-9)16-7-6-15-4-2-3-5-15/h3-7H,1-2H3,(H2,17,18,20);8H,2-7H2,1H3
InChIKeyLTHPTTGPLBDVKJ-UHFFFAOYSA-N
MW542.47 g/mol
LogP5.16
Rot. Bonds6

About 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine

7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine (PubChem CID 159450464) has the molecular formula C26H29Cl2N7O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine
PubChem CID159450464
Molecular FormulaC26H29Cl2N7O2
Molecular Weight542.47 g/mol
Exact Mass541.18
IUPAC Name7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine
SMILESCOc1ccc(Cl)c(-c2cc(C)c3nc(N)nnc3c2)c1.Cc1nc(Cl)cc(OCCN2CCCC2)n1
InChIInChI=1S/C15H13ClN4O.C11H16ClN3O/c1-8-5-9(6-13-14(8)18-15(17)20-19-13)11-7-10(21-2)3-4-12(11)16;1-9-13-10(12)8-11(14-9)16-7-6-15-4-2-3-5-15/h3-7H,1-2H3,(H2,17,18,20);8H,2-7H2,1H3
InChIKeyLTHPTTGPLBDVKJ-UHFFFAOYSA-N
XLogP5.16
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
CID 24823233
7-(2-chloro-5-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
CID 58531729
[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
CID 143121631
1-[2-amino-4-(2,6-dichlorophenyl)-6-methylphenyl]-2-[2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]guanidine
CID 143121939
7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-amine
CID 24822757
[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate
CID 149490706
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxyquinazoline
CID 66745885
4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
CID 68981976
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
CID 46178431
N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 23661629
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68984683

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine?
The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine (CID 159450464) is 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine.
What is the SMILES notation for 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine?
The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine is COc1ccc(Cl)c(-c2cc(C)c3nc(N)nnc3c2)c1.Cc1nc(Cl)cc(OCCN2CCCC2)n1.
What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine?
The InChIKey is LTHPTTGPLBDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O.C11H16ClN3O/c1-8-5-9(6-13-14(8)18-15(17)20-19-13)11-7-10(21-2)3-4-12(11)16;1-9-13-10(12)8-11(14-9)16-7-6-15-4-2-3-5-15/h3-7H,1-2H3,(H2,17,18,20);8H,2-7H2,1H3.
What are the key properties of 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine?
7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine has a molecular weight of 542.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-chloro-2-methyl-6-(2-pyrrolidin-1-ylethoxy)pyrimidine is sourced from PubChem (CID 159450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).