2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol

C14H25ClN4O4 — CID 126809366

IUPAC2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol
SMILESOCCOCCCNc1ncc(Cl)c(NCCCOCCO)n1
InChIInChI=1S/C14H25ClN4O4/c15-12-11-18-14(17-4-2-8-23-10-6-21)19-13(12)16-3-1-7-22-9-5-20/h11,20-21H,1-10H2,(H2,16,17,18,19)
InChIKeyLYVMKSXEKNBXAR-UHFFFAOYSA-N
MW348.83 g/mol
LogP0.75
Rot. Bonds14

About 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol

2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol (PubChem CID 126809366) has the molecular formula C14H25ClN4O4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol
PubChem CID126809366
Molecular FormulaC14H25ClN4O4
Molecular Weight348.83 g/mol
Exact Mass348.16
IUPAC Name2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol
SMILESOCCOCCCNc1ncc(Cl)c(NCCCOCCO)n1
InChIInChI=1S/C14H25ClN4O4/c15-12-11-18-14(17-4-2-8-23-10-6-21)19-13(12)16-3-1-7-22-9-5-20/h11,20-21H,1-10H2,(H2,16,17,18,19)
InChIKeyLYVMKSXEKNBXAR-UHFFFAOYSA-N
XLogP0.75
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Aminopyrimidin-4-yl)amino]-3-(2-hydroxyethoxy)propan-2-ol
CID 459825
5-chloro-2-N,4-N-bis[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 136582978
3-[(2,5-Dichloropyrimidin-4-yl)amino]-2-fluoropropan-1-ol
CID 137407937
3-[(2,5-Dichloropyrimidin-4-yl)amino]-4-fluorobutan-1-ol
CID 137407971
3-[(2,5-Dichloropyrimidin-4-yl)amino]-2-fluorobutan-1-ol
CID 137418582
N-(3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}-propyl)-6-chloropyrimidin-4-amine
CID 129747843
6,9,12-Trioxa-2,16,18,21-tetraazabicyclo[15.3.1]-heneicosa-1(21),17,19-triene
CID 129748648
1-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 79076301
2-[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]ethoxy]ethanol
CID 79081185
1-[[2-(Ethylamino)-5-fluoropyrimidin-4-yl]-methylamino]-3-methoxypropan-2-ol
CID 80811245
1-[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-3-methoxypropan-2-ol
CID 80811335
2-[2-[[5-Fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethoxy]ethanol
CID 80825809

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol?
The IUPAC name of 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol (CID 126809366) is 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol is OCCOCCCNc1ncc(Cl)c(NCCCOCCO)n1.
What is the InChIKey of 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol?
The InChIKey is LYVMKSXEKNBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4O4/c15-12-11-18-14(17-4-2-8-23-10-6-21)19-13(12)16-3-1-7-22-9-5-20/h11,20-21H,1-10H2,(H2,16,17,18,19).
What are the key properties of 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol?
2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol has a molecular weight of 348.83 g/mol, XLogP of 0.75, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-2-[3-(2-hydroxyethoxy)propylamino]pyrimidin-4-yl]amino]propoxy]ethanol is sourced from PubChem (CID 126809366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).