6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

C25H22ClN7O — CID 10183783

IUPAC6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCc1nc2nc(Nc3cc(Cl)ccc3Cc3cccc[n+]3[O-])nn2c(N)c1Cc1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-16-21(13-17-7-3-2-4-8-17)23(27)33-25(28-16)30-24(31-33)29-22-15-19(26)11-10-18(22)14-20-9-5-6-12-32(20)34/h2-12,15H,13-14,27H2,1H3,(H,29,31)
InChIKeyIKARJSHZGNCRDV-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.23
Rot. Bonds6

About 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 10183783) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
PubChem CID10183783
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC Name6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCc1nc2nc(Nc3cc(Cl)ccc3Cc3cccc[n+]3[O-])nn2c(N)c1Cc1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-16-21(13-17-7-3-2-4-8-17)23(27)33-25(28-16)30-24(31-33)29-22-15-19(26)11-10-18(22)14-20-9-5-6-12-32(20)34/h2-12,15H,13-14,27H2,1H3,(H,29,31)
InChIKeyIKARJSHZGNCRDV-UHFFFAOYSA-N
XLogP4.23
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The IUPAC name of 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (CID 10183783) is 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The canonical SMILES for 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is Cc1nc2nc(Nc3cc(Cl)ccc3Cc3cccc[n+]3[O-])nn2c(N)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The InChIKey is IKARJSHZGNCRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-16-21(13-17-7-3-2-4-8-17)23(27)33-25(28-16)30-24(31-33)29-22-15-19(26)11-10-18(22)14-20-9-5-6-12-32(20)34/h2-12,15H,13-14,27H2,1H3,(H,29,31).
What are the key properties of 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 471.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 10183783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).