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

C16H28ClN3O — CID 131716403

IUPAC2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
SMILESCCc1cc(NC(CC)CCCCCCOC)nc(Cl)n1
InChIInChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)18-15-12-14(5-2)19-16(17)20-15/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyOAZFRGCFUQNTFR-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.48
Rot. Bonds11

About 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine

2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine (PubChem CID 131716403) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
PubChem CID131716403
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine
SMILESCCc1cc(NC(CC)CCCCCCOC)nc(Cl)n1
InChIInChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)18-15-12-14(5-2)19-16(17)20-15/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyOAZFRGCFUQNTFR-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 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine (CID 131716403) is 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine is CCc1cc(NC(CC)CCCCCCOC)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
The InChIKey is OAZFRGCFUQNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-4-13(10-8-6-7-9-11-21-3)18-15-12-14(5-2)19-16(17)20-15/h12-13H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine?
2-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 2-chloro-6-ethyl-N-(9-methoxynonan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 131716403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).