N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine

C11H17F2N3O — CID 103081505

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCCOCC(F)F)ncn1
InChIInChI=1S/C11H17F2N3O/c1-8(2)9-5-11(16-7-15-9)14-3-4-17-6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyCJQCCHAPQZKFRX-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.29
Rot. Bonds7

About N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine

N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 103081505) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID103081505
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCCOCC(F)F)ncn1
InChIInChI=1S/C11H17F2N3O/c1-8(2)9-5-11(16-7-15-9)14-3-4-17-6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyCJQCCHAPQZKFRX-UHFFFAOYSA-N
XLogP2.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.29
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 N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine (CID 103081505) is N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(NCCOCC(F)F)ncn1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is CJQCCHAPQZKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-8(2)9-5-11(16-7-15-9)14-3-4-17-6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 245.27 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 103081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).