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

C17H25N3O4S — CID 42839826

IUPACpropan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(CN(C)CC(C)(C)O)[nH]c(=O)c12
InChIInChI=1S/C17H25N3O4S/c1-9(2)24-16(22)13-10(3)12-14(21)18-11(19-15(12)25-13)7-20(6)8-17(4,5)23/h9,23H,7-8H2,1-6H3,(H,18,19,21)
InChIKeyFIAVSMOLCZLRCS-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.06
Rot. Bonds6

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

propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839826) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42839826
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namepropan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(CN(C)CC(C)(C)O)[nH]c(=O)c12
InChIInChI=1S/C17H25N3O4S/c1-9(2)24-16(22)13-10(3)12-14(21)18-11(19-15(12)25-13)7-20(6)8-17(4,5)23/h9,23H,7-8H2,1-6H3,(H,18,19,21)
InChIKeyFIAVSMOLCZLRCS-UHFFFAOYSA-N
XLogP2.06
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839441
propan-2-yl 2-amino-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 82055597
propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018443
propan-2-yl 2-[[[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195856
propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46151555
propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195855
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 38118672
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839926
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839744

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839826) is propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc(CN(C)CC(C)(C)O)[nH]c(=O)c12.
What is the InChIKey of propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FIAVSMOLCZLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-9(2)24-16(22)13-10(3)12-14(21)18-11(19-15(12)25-13)7-20(6)8-17(4,5)23/h9,23H,7-8H2,1-6H3,(H,18,19,21).
What are the key properties of propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).