5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

C16H20N6O — CID 90053452

IUPAC5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN
InChIInChI=1S/C16H20N6O/c1-18-15-12(6-4-3-5-8-17)11-20-16(22-15)21-13-7-9-19-14(10-13)23-2/h7,9-11H,3,5,8,17H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyQENSOEKXSJWGOV-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.76
Rot. Bonds6

About 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 90053452) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID90053452
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN
InChIInChI=1S/C16H20N6O/c1-18-15-12(6-4-3-5-8-17)11-20-16(22-15)21-13-7-9-19-14(10-13)23-2/h7,9-11H,3,5,8,17H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyQENSOEKXSJWGOV-UHFFFAOYSA-N
XLogP1.76
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (CID 90053452) is 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN.
What is the InChIKey of 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is QENSOEKXSJWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-18-15-12(6-4-3-5-8-17)11-20-16(22-15)21-13-7-9-19-14(10-13)23-2/h7,9-11H,3,5,8,17H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 312.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 90053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).