N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine

C20H13Cl2N9 — CID 66499066

IUPACN-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccc(Cl)c(Cl)c3)n2)nnc2nc(-c3cccnc3)nn12
InChIInChI=1S/C20H13Cl2N9/c1-11-17(28-29-20-27-18(30-31(11)20)12-3-2-7-23-10-12)16-6-8-24-19(26-16)25-13-4-5-14(21)15(22)9-13/h2-10H,1H3,(H,24,25,26)
InChIKeyZYUHFWJJPFGUBA-UHFFFAOYSA-N
MW450.29 g/mol
LogP4.40
Rot. Bonds4

About N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine

N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine (PubChem CID 66499066) has the molecular formula C20H13Cl2N9 and a molecular weight of 450.29 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
PubChem CID66499066
Molecular FormulaC20H13Cl2N9
Molecular Weight450.29 g/mol
Exact Mass449.07
IUPAC NameN-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccc(Cl)c(Cl)c3)n2)nnc2nc(-c3cccnc3)nn12
InChIInChI=1S/C20H13Cl2N9/c1-11-17(28-29-20-27-18(30-31(11)20)12-3-2-7-23-10-12)16-6-8-24-19(26-16)25-13-4-5-14(21)15(22)9-13/h2-10H,1H3,(H,24,25,26)
InChIKeyZYUHFWJJPFGUBA-UHFFFAOYSA-N
XLogP4.40
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499108
4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-N-phenylpyrimidin-2-amine
CID 66499134
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499104
N-(2,3-dimethylphenyl)-4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499033
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
N-(3,4-dichlorophenyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 66503169
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130052
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine (CID 66499066) is N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine is Cc1c(-c2ccnc(Nc3ccc(Cl)c(Cl)c3)n2)nnc2nc(-c3cccnc3)nn12.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The InChIKey is ZYUHFWJJPFGUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N9/c1-11-17(28-29-20-27-18(30-31(11)20)12-3-2-7-23-10-12)16-6-8-24-19(26-16)25-13-4-5-14(21)15(22)9-13/h2-10H,1H3,(H,24,25,26).
What are the key properties of N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine has a molecular weight of 450.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 66499066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).