N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine

C11H16BrF2N3 — CID 107489572

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N(CCBr)CC(F)F)ncn1
InChIInChI=1S/C11H16BrF2N3/c1-8(2)9-5-11(16-7-15-9)17(4-3-12)6-10(13)14/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyLYJBOLZXPBZYJQ-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.07
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 107489572) has the molecular formula C11H16BrF2N3 and a molecular weight of 308.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID107489572
Molecular FormulaC11H16BrF2N3
Molecular Weight308.17 g/mol
Exact Mass307.05
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N(CCBr)CC(F)F)ncn1
InChIInChI=1S/C11H16BrF2N3/c1-8(2)9-5-11(16-7-15-9)17(4-3-12)6-10(13)14/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyLYJBOLZXPBZYJQ-UHFFFAOYSA-N
XLogP3.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine (CID 107489572) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(N(CCBr)CC(F)F)ncn1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is LYJBOLZXPBZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3/c1-8(2)9-5-11(16-7-15-9)17(4-3-12)6-10(13)14/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 308.17 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 107489572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).