4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

C22H19BrN6 — CID 19152968

IUPAC4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H19BrN6/c23-17-9-6-10-18(13-17)28-21-20(24)22(27-15-26-21)29(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14,24H2,(H,26,27,28)
InChIKeySGOLIGVLYBMOHG-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.30
Rot. Bonds6

About 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (PubChem CID 19152968) has the molecular formula C22H19BrN6 and a molecular weight of 447.34 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
PubChem CID19152968
Molecular FormulaC22H19BrN6
Molecular Weight447.34 g/mol
Exact Mass446.09
IUPAC Name4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H19BrN6/c23-17-9-6-10-18(13-17)28-21-20(24)22(27-15-26-21)29(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14,24H2,(H,26,27,28)
InChIKeySGOLIGVLYBMOHG-UHFFFAOYSA-N
XLogP5.30
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (CID 19152968) is 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is Nc1c(Nc2cccc(Br)c2)ncnc1N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?
The InChIKey is SGOLIGVLYBMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6/c23-17-9-6-10-18(13-17)28-21-20(24)22(27-15-26-21)29(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14,24H2,(H,26,27,28).
What are the key properties of 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?
4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine has a molecular weight of 447.34 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(3-bromophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19152968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).