(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine

C15H19ClFN3 — CID 152721529

IUPAC(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
SMILESCC(NC1=N[C@@H](F)N(C(C)C)C=C1)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClFN3/c1-10(2)20-8-7-14(19-15(20)17)18-11(3)12-5-4-6-13(16)9-12/h4-11,15H,1-3H3,(H,18,19)/t11?,15-/m1/s1
InChIKeyZVSSTEBOAXDYMO-JOPIAHFSSA-N
MW295.79 g/mol
LogP3.88
Rot. Bonds3

About (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine

(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine (PubChem CID 152721529) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
PubChem CID152721529
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
SMILESCC(NC1=N[C@@H](F)N(C(C)C)C=C1)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClFN3/c1-10(2)20-8-7-14(19-15(20)17)18-11(3)12-5-4-6-13(16)9-12/h4-11,15H,1-3H3,(H,18,19)/t11?,15-/m1/s1
InChIKeyZVSSTEBOAXDYMO-JOPIAHFSSA-N
XLogP3.88
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-1-ethyl-2H-pyrimidin-4-amine
CID 174941159
N-[1-(3-chlorophenyl)ethyl]-1H-pyrazol-4-amine
CID 43539939
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[1-(3-chlorophenyl)ethyl]-6-fluoropyrimidin-4-amine
CID 115416691
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
N-[1-(3-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43094786
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[1-(3-chlorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82819096
N-[1-(3-chlorophenyl)ethyl]-1-propan-2-ylpyrazol-4-amine
CID 62903529
N-[1-(3-chlorophenyl)ethyl]-1,4-dimethylimidazol-2-amine
CID 106566702
N-[1-(3-chlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43101592
N-[1-(3-chlorophenyl)ethyl]-3-fluoroaniline
CID 43104012

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?
The IUPAC name of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine (CID 152721529) is (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine.
What is the SMILES notation for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?
The canonical SMILES for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine is CC(NC1=N[C@@H](F)N(C(C)C)C=C1)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?
The InChIKey is ZVSSTEBOAXDYMO-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-10(2)20-8-7-14(19-15(20)17)18-11(3)12-5-4-6-13(16)9-12/h4-11,15H,1-3H3,(H,18,19)/t11?,15-/m1/s1.
What are the key properties of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?
(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine has a molecular weight of 295.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine is sourced from PubChem (CID 152721529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).