2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine

C16H19BrFN3 — CID 82787744

IUPAC2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCCNc1cc(CC(C)C)nc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C16H19BrFN3/c1-4-19-15-9-12(7-10(2)3)20-16(21-15)11-5-6-14(18)13(17)8-11/h5-6,8-10H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyKSRYGTOLHCFUAN-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.68
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine

2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine (PubChem CID 82787744) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
PubChem CID82787744
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCCNc1cc(CC(C)C)nc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C16H19BrFN3/c1-4-19-15-9-12(7-10(2)3)20-16(21-15)11-5-6-14(18)13(17)8-11/h5-6,8-10H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyKSRYGTOLHCFUAN-UHFFFAOYSA-N
XLogP4.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine (CID 82787744) is 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine is CCNc1cc(CC(C)C)nc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine?
The InChIKey is KSRYGTOLHCFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-4-19-15-9-12(7-10(2)3)20-16(21-15)11-5-6-14(18)13(17)8-11/h5-6,8-10H,4,7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine?
2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine has a molecular weight of 352.25 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 82787744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).