1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H17N5O — CID 112860818

IUPAC1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C18H17N5O/c1-13(24)15-4-6-16(7-5-15)23-18-9-17(21-12-22-18)20-11-14-3-2-8-19-10-14/h2-10,12H,11H2,1H3,(H2,20,21,22,23)
InChIKeyWXKOKQYBAPREMA-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112860818) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112860818
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C18H17N5O/c1-13(24)15-4-6-16(7-5-15)23-18-9-17(21-12-22-18)20-11-14-3-2-8-19-10-14/h2-10,12H,11H2,1H3,(H2,20,21,22,23)
InChIKeyWXKOKQYBAPREMA-UHFFFAOYSA-N
XLogP3.43
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
N-[4-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860976
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(2-pyridin-3-ylethylamino)phenyl]ethanone
CID 113222580
N-(4-acetamidophenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157895
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858393
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346006
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
N-[3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860975
4-N-(2-ethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112860818) is 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is WXKOKQYBAPREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-13(24)15-4-6-16(7-5-15)23-18-9-17(21-12-22-18)20-11-14-3-2-8-19-10-14/h2-10,12H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 319.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112860818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).