N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine

C12H17F4N3O — CID 83189356

IUPACN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(OCC(F)(F)C(F)F)ncc1CNC(C)C
InChIInChI=1S/C12H17F4N3O/c1-7(2)17-4-9-5-18-11(19-8(9)3)20-6-12(15,16)10(13)14/h5,7,10,17H,4,6H2,1-3H3
InChIKeyTVXVLUILZXNVOO-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.56
Rot. Bonds7

About N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine

N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 83189356) has the molecular formula C12H17F4N3O and a molecular weight of 295.28 g/mol. Its IUPAC name is N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID83189356
Molecular FormulaC12H17F4N3O
Molecular Weight295.28 g/mol
Exact Mass295.13
IUPAC NameN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(OCC(F)(F)C(F)F)ncc1CNC(C)C
InChIInChI=1S/C12H17F4N3O/c1-7(2)17-4-9-5-18-11(19-8(9)3)20-6-12(15,16)10(13)14/h5,7,10,17H,4,6H2,1-3H3
InChIKeyTVXVLUILZXNVOO-UHFFFAOYSA-N
XLogP2.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.56
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 N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine (CID 83189356) is N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine is Cc1nc(OCC(F)(F)C(F)F)ncc1CNC(C)C.
What is the InChIKey of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is TVXVLUILZXNVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O/c1-7(2)17-4-9-5-18-11(19-8(9)3)20-6-12(15,16)10(13)14/h5,7,10,17H,4,6H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine?
N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 295.28 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 83189356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).