methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C12H15N3O3S — CID 28849922

IUPACmethyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(NCCCO)c2c1C
InChIInChI=1S/C12H15N3O3S/c1-7-8-10(13-4-3-5-16)14-6-15-11(8)19-9(7)12(17)18-2/h6,16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyISABKTNNWJQBLN-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28849922) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28849922
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(NCCCO)c2c1C
InChIInChI=1S/C12H15N3O3S/c1-7-8-10(13-4-3-5-16)14-6-15-11(8)19-9(7)12(17)18-2/h6,16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyISABKTNNWJQBLN-UHFFFAOYSA-N
XLogP1.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
methyl 4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 90727553
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
4-(3-methoxypropylamino)-5-methyl-N-(2-methylsulfanylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42449732
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
CID 60631358
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
methyl 3-[[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]propanoate
CID 26400112
N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26279359
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849980

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28849922) is methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(NCCCO)c2c1C.
What is the InChIKey of methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ISABKTNNWJQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-8-10(13-4-3-5-16)14-6-15-11(8)19-9(7)12(17)18-2/h6,16H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28849922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).