benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate

C20H23N3O2S — CID 23632050

IUPACbenzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCc1csc2ncnc(NCCCCCC(=O)OCc3ccccc3)c12
InChIInChI=1S/C20H23N3O2S/c1-15-13-26-20-18(15)19(22-14-23-20)21-11-7-3-6-10-17(24)25-12-16-8-4-2-5-9-16/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,21,22,23)
InChIKeyGVKSZLVBHUKVKO-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.72
Rot. Bonds9

About benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate

benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate (PubChem CID 23632050) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
PubChem CID23632050
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Namebenzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCc1csc2ncnc(NCCCCCC(=O)OCc3ccccc3)c12
InChIInChI=1S/C20H23N3O2S/c1-15-13-26-20-18(15)19(22-14-23-20)21-11-7-3-6-10-17(24)25-12-16-8-4-2-5-9-16/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,21,22,23)
InChIKeyGVKSZLVBHUKVKO-UHFFFAOYSA-N
XLogP4.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619
5-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 23631985
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 5-hydroxypentanoate
CID 19788674
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate (CID 23632050) is benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate is Cc1csc2ncnc(NCCCCCC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The InChIKey is GVKSZLVBHUKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-13-26-20-18(15)19(22-14-23-20)21-11-7-3-6-10-17(24)25-12-16-8-4-2-5-9-16/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,21,22,23).
What are the key properties of benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate has a molecular weight of 369.49 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 23632050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).