[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol

C13H22ClN3O2 — CID 123556668

IUPAC[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol
SMILESCCCC(CC)Nc1cnc(Cl)nc1C(O)OCC
InChIInChI=1S/C13H22ClN3O2/c1-4-7-9(5-2)16-10-8-15-13(14)17-11(10)12(18)19-6-3/h8-9,12,16,18H,4-7H2,1-3H3
InChIKeyXYTAEOYJJGXPGO-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.15
Rot. Bonds8

About [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol

[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol (PubChem CID 123556668) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol.

Molecular Properties

Compound Name[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol
PubChem CID123556668
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol
SMILESCCCC(CC)Nc1cnc(Cl)nc1C(O)OCC
InChIInChI=1S/C13H22ClN3O2/c1-4-7-9(5-2)16-10-8-15-13(14)17-11(10)12(18)19-6-3/h8-9,12,16,18H,4-7H2,1-3H3
InChIKeyXYTAEOYJJGXPGO-UHFFFAOYSA-N
XLogP3.15
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(diethoxymethyl)-N-pentan-3-ylpyrimidin-4-amine
CID 88863966
2-chloro-N-hexan-3-ylaniline
CID 91251146
4,6-dichloro-N-hexan-3-yl-1,3,5-triazin-2-amine
CID 62869584
5-chloro-N-hexan-3-ylpyridin-2-amine
CID 62117278
5-chloro-N-hexan-3-yl-2-propoxyaniline
CID 114079555
2-chloro-4-N-pentan-3-ylpyrimidine-4,5-diamine
CID 58016005
4-chloro-5-(1-hydroxypentan-3-ylamino)-2-propylpyridazin-3-one
CID 114442887
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
5-fluoro-N-hexan-3-ylpyrimidin-2-amine
CID 115750039
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
CID 86637349
2-chloro-N-heptan-4-ylaniline
CID 29274819
6-chloro-4-methyl-N-pentan-3-ylpyridin-3-amine
CID 130497605

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol?
The IUPAC name of [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol (CID 123556668) is [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol.
What is the SMILES notation for [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol?
The canonical SMILES for [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol is CCCC(CC)Nc1cnc(Cl)nc1C(O)OCC.
What is the InChIKey of [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol?
The InChIKey is XYTAEOYJJGXPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-4-7-9(5-2)16-10-8-15-13(14)17-11(10)12(18)19-6-3/h8-9,12,16,18H,4-7H2,1-3H3.
What are the key properties of [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol?
[2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol has a molecular weight of 287.79 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(hexan-3-ylamino)pyrimidin-4-yl]-ethoxymethanol is sourced from PubChem (CID 123556668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).