2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

C13H19F4N3O — CID 80955545

IUPAC2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1
InChIInChI=1S/C13H19F4N3O/c1-4-5-18-9-6-10(20-11(19-9)8(2)3)21-7-13(16,17)12(14)15/h6,8,12H,4-5,7H2,1-3H3,(H,18,19,20)
InChIKeyVQSMFZIGKRDXRB-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.70
Rot. Bonds8

About 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (PubChem CID 80955545) has the molecular formula C13H19F4N3O and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
PubChem CID80955545
Molecular FormulaC13H19F4N3O
Molecular Weight309.31 g/mol
Exact Mass309.15
IUPAC Name2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1
InChIInChI=1S/C13H19F4N3O/c1-4-5-18-9-6-10(20-11(19-9)8(2)3)21-7-13(16,17)12(14)15/h6,8,12H,4-5,7H2,1-3H3,(H,18,19,20)
InChIKeyVQSMFZIGKRDXRB-UHFFFAOYSA-N
XLogP3.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The IUPAC name of 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (CID 80955545) is 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The canonical SMILES for 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is CCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1.
What is the InChIKey of 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The InChIKey is VQSMFZIGKRDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4N3O/c1-4-5-18-9-6-10(20-11(19-9)8(2)3)21-7-13(16,17)12(14)15/h6,8,12H,4-5,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine has a molecular weight of 309.31 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-propyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is sourced from PubChem (CID 80955545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).