ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H29N3O6S — CID 93195774

IUPACethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(CCCOC)C[C@@H](O)COC)[nH]c(=O)c2c1C
InChIInChI=1S/C19H29N3O6S/c1-5-28-19(25)16-12(2)15-17(24)20-14(21-18(15)29-16)10-22(7-6-8-26-3)9-13(23)11-27-4/h13,23H,5-11H2,1-4H3,(H,20,21,24)/t13-/m1/s1
InChIKeyHILJBBAEYGJPOB-CYBMUJFWSA-N
MW427.52 g/mol
LogP1.32
Rot. Bonds12

About ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195774) has the molecular formula C19H29N3O6S and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID93195774
Molecular FormulaC19H29N3O6S
Molecular Weight427.52 g/mol
Exact Mass427.18
IUPAC Nameethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(CCCOC)C[C@@H](O)COC)[nH]c(=O)c2c1C
InChIInChI=1S/C19H29N3O6S/c1-5-28-19(25)16-12(2)15-17(24)20-14(21-18(15)29-16)10-22(7-6-8-26-3)9-13(23)11-27-4/h13,23H,5-11H2,1-4H3,(H,20,21,24)/t13-/m1/s1
InChIKeyHILJBBAEYGJPOB-CYBMUJFWSA-N
XLogP1.32
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195455
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195770
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195768
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018006
prop-2-enyl 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018646
ethyl 2-[[[(2S)-2-hydroxybutyl]-prop-2-enylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195465
ethyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195438
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195724
methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195774) is ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(CCCOC)C[C@@H](O)COC)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HILJBBAEYGJPOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H29N3O6S/c1-5-28-19(25)16-12(2)15-17(24)20-14(21-18(15)29-16)10-22(7-6-8-26-3)9-13(23)11-27-4/h13,23H,5-11H2,1-4H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 1.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).