3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol

C18H21N3OS2 — CID 9280410

IUPAC3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1sc2nc(CSc3ccccc3)nc(NCCCO)c2c1C
InChIInChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-6-10-22)20-15(21-18)11-23-14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyATMWZDRDHPGDDC-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.39
Rot. Bonds7

About 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol

3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 9280410) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID9280410
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1sc2nc(CSc3ccccc3)nc(NCCCO)c2c1C
InChIInChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-6-10-22)20-15(21-18)11-23-14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyATMWZDRDHPGDDC-UHFFFAOYSA-N
XLogP4.39
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.39
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

5,6-dimethyl-2-(phenylsulfanylmethyl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9266914
4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 17436880
N-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 91964658
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 91964726
6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 91964727
3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 17410711
[5,6-dimethyl-4-(propylamino)thieno[2,3-d]pyrimidin-2-yl]methanol
CID 62194832
N-butyl-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965462
2-[2-[[2-(phenylsulfanylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 31055289
ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 31921844
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585
2-benzyl-N-[2-(3-methoxyphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964678

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (CID 9280410) is 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is Cc1sc2nc(CSc3ccccc3)nc(NCCCO)c2c1C.
What is the InChIKey of 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is ATMWZDRDHPGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-6-10-22)20-15(21-18)11-23-14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 359.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 9280410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).