5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine

C15H21N7S — CID 90053454

IUPAC5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCN
InChIInChI=1S/C15H21N7S/c1-3-9-17-13-12(7-5-4-6-8-16)10-18-14(19-13)20-15-22-21-11(2)23-15/h10H,3-4,6,8-9,16H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyWZRQMTOQSJHZOJ-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.29
Rot. Bonds7

About 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine

5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine (PubChem CID 90053454) has the molecular formula C15H21N7S and a molecular weight of 331.45 g/mol. Its IUPAC name is 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine
PubChem CID90053454
Molecular FormulaC15H21N7S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCN
InChIInChI=1S/C15H21N7S/c1-3-9-17-13-12(7-5-4-6-8-16)10-18-14(19-13)20-15-22-21-11(2)23-15/h10H,3-4,6,8-9,16H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyWZRQMTOQSJHZOJ-UHFFFAOYSA-N
XLogP2.29
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine (CID 90053454) is 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine is CCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCN.
What is the InChIKey of 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is WZRQMTOQSJHZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7S/c1-3-9-17-13-12(7-5-4-6-8-16)10-18-14(19-13)20-15-22-21-11(2)23-15/h10H,3-4,6,8-9,16H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine?
5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 331.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminopent-1-ynyl)-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 90053454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).