N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C22H19BrFN3O — CID 70977057

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(Br)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H19BrFN3O/c1-12-11-28-21-7-5-16(8-17(12)21)20-10-22(27-14(3)26-20)25-13(2)15-4-6-19(24)18(23)9-15/h4-11,13H,1-3H3,(H,25,26,27)
InChIKeySYCSUEZTDSPFCL-UHFFFAOYSA-N
MW440.32 g/mol
LogP6.58
Rot. Bonds4

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70977057) has the molecular formula C22H19BrFN3O and a molecular weight of 440.32 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70977057
Molecular FormulaC22H19BrFN3O
Molecular Weight440.32 g/mol
Exact Mass439.07
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(Br)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H19BrFN3O/c1-12-11-28-21-7-5-16(8-17(12)21)20-10-22(27-14(3)26-20)25-13(2)15-4-6-19(24)18(23)9-15/h4-11,13H,1-3H3,(H,25,26,27)
InChIKeySYCSUEZTDSPFCL-UHFFFAOYSA-N
XLogP6.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70977057) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2ccc(F)c(Br)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is SYCSUEZTDSPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O/c1-12-11-28-21-7-5-16(8-17(12)21)20-10-22(27-14(3)26-20)25-13(2)15-4-6-19(24)18(23)9-15/h4-11,13H,1-3H3,(H,25,26,27).
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 440.32 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70977057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).