2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol

C12H16ClN3O2S — CID 114171977

IUPAC2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol
SMILESCc1cc2c(NCCCOCCO)nc(Cl)nc2s1
InChIInChI=1S/C12H16ClN3O2S/c1-8-7-9-10(14-3-2-5-18-6-4-17)15-12(13)16-11(9)19-8/h7,17H,2-6H2,1H3,(H,14,15,16)
InChIKeyQJFABHOMTSGKCY-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.46
Rot. Bonds7

About 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol

2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol (PubChem CID 114171977) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol
PubChem CID114171977
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol
SMILESCc1cc2c(NCCCOCCO)nc(Cl)nc2s1
InChIInChI=1S/C12H16ClN3O2S/c1-8-7-9-10(14-3-2-5-18-6-4-17)15-12(13)16-11(9)19-8/h7,17H,2-6H2,1H3,(H,14,15,16)
InChIKeyQJFABHOMTSGKCY-UHFFFAOYSA-N
XLogP2.46
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 82066304
2-[3-[[2-(ethylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]propoxy]ethanol
CID 106311471
2-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311266
4-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 103322070
2-N-ethyl-6-methyl-4-N-(3-propoxypropyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103329480
2-hydrazinyl-6-methyl-N-(3-propoxypropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103335525
2-[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]ethanol
CID 28850882
2-chloro-N-(2-chloroprop-2-enyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 106195492
N-(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103321513
2-chloro-N-[3-(1H-imidazol-2-yl)propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 106196384
2-chloro-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 114188160
[1-[[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methanol
CID 103322245

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol (CID 114171977) is 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol is Cc1cc2c(NCCCOCCO)nc(Cl)nc2s1.
What is the InChIKey of 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol?
The InChIKey is QJFABHOMTSGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-8-7-9-10(14-3-2-5-18-6-4-17)15-12(13)16-11(9)19-8/h7,17H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol?
2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol has a molecular weight of 301.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]ethanol is sourced from PubChem (CID 114171977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).