N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine

C13H21F2N3 — CID 123436615

IUPACN-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
SMILESCc1nc(C(C)NCC(F)F)nc(C)c1C(C)C
InChIInChI=1S/C13H21F2N3/c1-7(2)12-8(3)17-13(18-9(12)4)10(5)16-6-11(14)15/h7,10-11,16H,6H2,1-5H3
InChIKeyPSOONEFELQLAMJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.13
Rot. Bonds5

About N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine

N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine (PubChem CID 123436615) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
PubChem CID123436615
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
SMILESCc1nc(C(C)NCC(F)F)nc(C)c1C(C)C
InChIInChI=1S/C13H21F2N3/c1-7(2)12-8(3)17-13(18-9(12)4)10(5)16-6-11(14)15/h7,10-11,16H,6H2,1-5H3
InChIKeyPSOONEFELQLAMJ-UHFFFAOYSA-N
XLogP3.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine (CID 123436615) is N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine is Cc1nc(C(C)NCC(F)F)nc(C)c1C(C)C.
What is the InChIKey of N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine?
The InChIKey is PSOONEFELQLAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-7(2)12-8(3)17-13(18-9(12)4)10(5)16-6-11(14)15/h7,10-11,16H,6H2,1-5H3.
What are the key properties of N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine?
N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine has a molecular weight of 257.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 123436615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).