5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

C13H16IN7O — CID 89345233

IUPAC5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cc(CI)nc(N3CCOCC3)n2)c(N)n1
InChIInChI=1S/C13H16IN7O/c14-6-8-5-10(9-7-17-12(16)20-11(9)15)19-13(18-8)21-1-3-22-4-2-21/h5,7H,1-4,6H2,(H4,15,16,17,20)
InChIKeyYQFXFXNDLUBYRK-UHFFFAOYSA-N
MW413.22 g/mol
LogP0.87
Rot. Bonds3

About 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 89345233) has the molecular formula C13H16IN7O and a molecular weight of 413.22 g/mol. Its IUPAC name is 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID89345233
Molecular FormulaC13H16IN7O
Molecular Weight413.22 g/mol
Exact Mass413.05
IUPAC Name5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cc(CI)nc(N3CCOCC3)n2)c(N)n1
InChIInChI=1S/C13H16IN7O/c14-6-8-5-10(9-7-17-12(16)20-11(9)15)19-13(18-8)21-1-3-22-4-2-21/h5,7H,1-4,6H2,(H4,15,16,17,20)
InChIKeyYQFXFXNDLUBYRK-UHFFFAOYSA-N
XLogP0.87
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59507789
5-[6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
CID 71012387
5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59508004
propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59507583
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 46202652
[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
CID 59507796
[3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-1,3-oxazolidin-4-yl]methanol
CID 161150053
5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;methane
CID 144743484
4-fluoro-5-[6-[1-(methylsulfanylamino)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 146358785
5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 66637304
[6-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]methanamine;hydrochloride
CID 82022744
(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 141372756

Frequently Asked Questions

What is the IUPAC name of 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (CID 89345233) is 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is Nc1ncc(-c2cc(CI)nc(N3CCOCC3)n2)c(N)n1.
What is the InChIKey of 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is YQFXFXNDLUBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN7O/c14-6-8-5-10(9-7-17-12(16)20-11(9)15)19-13(18-8)21-1-3-22-4-2-21/h5,7H,1-4,6H2,(H4,15,16,17,20).
What are the key properties of 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 413.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 89345233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).