5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine

C16H28ClN3O — CID 15016171

IUPAC5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCCOC)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)20-16-15(17)14(5-2)18-12-19-16/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyGRTNVEDWNKOVJP-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.48
Rot. Bonds11

About 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine

5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine (PubChem CID 15016171) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
PubChem CID15016171
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCCOC)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)20-16-15(17)14(5-2)18-12-19-16/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyGRTNVEDWNKOVJP-UHFFFAOYSA-N
XLogP4.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine (CID 15016171) is 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine is CCc1ncnc(NC(CC)CCCCCCOC)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The InChIKey is GRTNVEDWNKOVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)20-16-15(17)14(5-2)18-12-19-16/h12-13H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine has a molecular weight of 313.87 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 15016171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).