(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone

C21H17Cl3N6O2 — CID 162354807

IUPAC(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone
SMILESCOCCNc1ncnc2c1nnn2Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H17Cl3N6O2/c1-32-7-6-25-20-18-21(27-11-26-20)30(29-28-18)10-12-8-15(23)17(16(24)9-12)19(31)13-2-4-14(22)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,27)
InChIKeyUJFWWSZVKRWKMO-UHFFFAOYSA-N
MW491.77 g/mol
LogP4.52
Rot. Bonds8

About (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone

(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone (PubChem CID 162354807) has the molecular formula C21H17Cl3N6O2 and a molecular weight of 491.77 g/mol. Its IUPAC name is (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone
PubChem CID162354807
Molecular FormulaC21H17Cl3N6O2
Molecular Weight491.77 g/mol
Exact Mass490.05
IUPAC Name(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone
SMILESCOCCNc1ncnc2c1nnn2Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H17Cl3N6O2/c1-32-7-6-25-20-18-21(27-11-26-20)30(29-28-18)10-12-8-15(23)17(16(24)9-12)19(31)13-2-4-14(22)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,27)
InChIKeyUJFWWSZVKRWKMO-UHFFFAOYSA-N
XLogP4.52
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
CID 10833209
1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
CID 166626149
5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 162354798
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
CID 58183906
methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
CID 15065236
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100
1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
CID 3230765
3-benzyl-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228646
N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine
CID 4638651
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone (CID 162354807) is (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone is COCCNc1ncnc2c1nnn2Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone?
The InChIKey is UJFWWSZVKRWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N6O2/c1-32-7-6-25-20-18-21(27-11-26-20)30(29-28-18)10-12-8-15(23)17(16(24)9-12)19(31)13-2-4-14(22)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,27).
What are the key properties of (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone?
(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone has a molecular weight of 491.77 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone is sourced from PubChem (CID 162354807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).