6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine

C16H14BrN5O — CID 22542905

IUPAC6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O/c17-12-3-5-13(6-4-12)23-16-14(18)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9,18H2,(H,20,21,22)
InChIKeyYTYRYPSAZHDZOA-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.62
Rot. Bonds5

About 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine

6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 22542905) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
PubChem CID22542905
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O/c17-12-3-5-13(6-4-12)23-16-14(18)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9,18H2,(H,20,21,22)
InChIKeyYTYRYPSAZHDZOA-UHFFFAOYSA-N
XLogP3.62
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
6-(4-bromophenoxy)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142658
6-hydrazinyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542824
6-(4-bromophenoxy)-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
CID 19146183
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
6-N-(2-methoxyethyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542825
4-N-[(2-chlorophenyl)methyl]-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19153291
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
4-N,4-N-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542727
4-N-methyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19135112

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine (CID 22542905) is 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine is Nc1c(NCc2cccnc2)ncnc1Oc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is YTYRYPSAZHDZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c17-12-3-5-13(6-4-12)23-16-14(18)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9,18H2,(H,20,21,22).
What are the key properties of 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine?
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 372.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).