7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine

C16H21N5 — CID 135503520

IUPAC7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
SMILES[H]/N=C1\c2cn[nH]c2N(C(C)(C)C)CN1c1ccc(C)cc1
InChIInChI=1S/C16H21N5/c1-11-5-7-12(8-6-11)20-10-21(16(2,3)4)15-13(14(20)17)9-18-19-15/h5-9,17H,10H2,1-4H3,(H,18,19)/b17-14+
InChIKeyFIUGIHSMYBTREC-SAPNQHFASA-N
MW283.38 g/mol
LogP3.13
Rot. Bonds1

About 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine

7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine (PubChem CID 135503520) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
PubChem CID135503520
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
SMILES[H]/N=C1\c2cn[nH]c2N(C(C)(C)C)CN1c1ccc(C)cc1
InChIInChI=1S/C16H21N5/c1-11-5-7-12(8-6-11)20-10-21(16(2,3)4)15-13(14(20)17)9-18-19-15/h5-9,17H,10H2,1-4H3,(H,18,19)/b17-14+
InChIKeyFIUGIHSMYBTREC-SAPNQHFASA-N
XLogP3.13
TPSA59.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine?
The IUPAC name of 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine (CID 135503520) is 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine.
What is the SMILES notation for 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine?
The canonical SMILES for 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine is [H]/N=C1\c2cn[nH]c2N(C(C)(C)C)CN1c1ccc(C)cc1.
What is the InChIKey of 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine?
The InChIKey is FIUGIHSMYBTREC-SAPNQHFASA-N. The full InChI is InChI=1S/C16H21N5/c1-11-5-7-12(8-6-11)20-10-21(16(2,3)4)15-13(14(20)17)9-18-19-15/h5-9,17H,10H2,1-4H3,(H,18,19)/b17-14+.
What are the key properties of 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine?
7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine has a molecular weight of 283.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine is sourced from PubChem (CID 135503520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).