2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C13H17ClN4O3S — CID 82065587

IUPAC2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(Cl)nc(NCCN)c2c1C
InChIInChI=1S/C13H17ClN4O3S/c1-7-8-10(16-4-3-15)17-13(14)18-11(8)22-9(7)12(19)21-6-5-20-2/h3-6,15H2,1-2H3,(H,16,17,18)
InChIKeyWVZHGZLLNGYNNP-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.83
Rot. Bonds7

About 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 82065587) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID82065587
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Name2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(Cl)nc(NCCN)c2c1C
InChIInChI=1S/C13H17ClN4O3S/c1-7-8-10(16-4-3-15)17-13(14)18-11(8)22-9(7)12(19)21-6-5-20-2/h3-6,15H2,1-2H3,(H,16,17,18)
InChIKeyWVZHGZLLNGYNNP-UHFFFAOYSA-N
XLogP1.83
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066698
propyl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066547
ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066692
propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066346
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585
2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28874988
2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid
CID 28843486
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 47069019
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 82065587) is 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(Cl)nc(NCCN)c2c1C.
What is the InChIKey of 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WVZHGZLLNGYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-7-8-10(16-4-3-15)17-13(14)18-11(8)22-9(7)12(19)21-6-5-20-2/h3-6,15H2,1-2H3,(H,16,17,18).
What are the key properties of 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 82065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).