1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine

C18H17BrFN3 — CID 57174612

IUPAC1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(NC1(c2ccc(F)cc2)N=CC=CN1Br)c1ccccc1
InChIInChI=1S/C18H17BrFN3/c1-14(15-6-3-2-4-7-15)22-18(21-12-5-13-23(18)19)16-8-10-17(20)11-9-16/h2-14,22H,1H3
InChIKeyZAQBGGMKTIFIMG-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.50
Rot. Bonds4

About 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine

1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 57174612) has the molecular formula C18H17BrFN3 and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID57174612
Molecular FormulaC18H17BrFN3
Molecular Weight374.26 g/mol
Exact Mass373.06
IUPAC Name1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(NC1(c2ccc(F)cc2)N=CC=CN1Br)c1ccccc1
InChIInChI=1S/C18H17BrFN3/c1-14(15-6-3-2-4-7-15)22-18(21-12-5-13-23(18)19)16-8-10-17(20)11-9-16/h2-14,22H,1H3
InChIKeyZAQBGGMKTIFIMG-UHFFFAOYSA-N
XLogP4.50
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine (CID 57174612) is 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine is CC(NC1(c2ccc(F)cc2)N=CC=CN1Br)c1ccccc1.
What is the InChIKey of 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is ZAQBGGMKTIFIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3/c1-14(15-6-3-2-4-7-15)22-18(21-12-5-13-23(18)19)16-8-10-17(20)11-9-16/h2-14,22H,1H3.
What are the key properties of 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine?
1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 374.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 57174612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).