2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C17H27N3O3S — CID 42843826

IUPAC2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCC(O)CN(CC)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C17H27N3O3S/c1-5-20(8-12(21)10-23-6-2)9-15-18-16(22)13-7-14(11(3)4)24-17(13)19-15/h7,11-12,21H,5-6,8-10H2,1-4H3,(H,18,19,22)
InChIKeyLDLIMJYXVUNLJG-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.33
Rot. Bonds9

About 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42843826) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42843826
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCC(O)CN(CC)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C17H27N3O3S/c1-5-20(8-12(21)10-23-6-2)9-15-18-16(22)13-7-14(11(3)4)24-17(13)19-15/h7,11-12,21H,5-6,8-10H2,1-4H3,(H,18,19,22)
InChIKeyLDLIMJYXVUNLJG-UHFFFAOYSA-N
XLogP2.33
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222567
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222588
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028068
2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843804
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028058
2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843823
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[ethyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016312
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42843826) is 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCOCC(O)CN(CC)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LDLIMJYXVUNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-20(8-12(21)10-23-6-2)9-15-18-16(22)13-7-14(11(3)4)24-17(13)19-15/h7,11-12,21H,5-6,8-10H2,1-4H3,(H,18,19,22).
What are the key properties of 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 353.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42843826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).