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

C19H29N3O4S — CID 42839744

IUPACmethyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(CC(C)C)CC(C)(C)O)[nH]c(=O)c12
InChIInChI=1S/C19H29N3O4S/c1-7-12-14-16(23)20-13(21-17(14)27-15(12)18(24)26-6)9-22(8-11(2)3)10-19(4,5)25/h11,25H,7-10H2,1-6H3,(H,20,21,23)
InChIKeyMBNBOZUZCKXTDV-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.56
Rot. Bonds8

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

methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839744) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42839744
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Namemethyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(CC(C)C)CC(C)(C)O)[nH]c(=O)c12
InChIInChI=1S/C19H29N3O4S/c1-7-12-14-16(23)20-13(21-17(14)27-15(12)18(24)26-6)9-22(8-11(2)3)10-19(4,5)25/h11,25H,7-10H2,1-6H3,(H,20,21,23)
InChIKeyMBNBOZUZCKXTDV-UHFFFAOYSA-N
XLogP2.56
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018630
2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839461
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195484
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
propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839826
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
prop-2-enyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195496
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
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3317665
methyl 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839842

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839744) is methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCc1c(C(=O)OC)sc2nc(CN(CC(C)C)CC(C)(C)O)[nH]c(=O)c12.
What is the InChIKey of methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MBNBOZUZCKXTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-7-12-14-16(23)20-13(21-17(14)27-15(12)18(24)26-6)9-22(8-11(2)3)10-19(4,5)25/h11,25H,7-10H2,1-6H3,(H,20,21,23).
What are the key properties of methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).