2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C11H15N3O2S — CID 136969537

IUPAC2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)CNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-2-7(15)5-12-6-9-13-8-3-4-17-10(8)11(16)14-9/h3-4,7,12,15H,2,5-6H2,1H3,(H,13,14,16)
InChIKeyYUAJOSJKTARVBG-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.85
Rot. Bonds5

About 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136969537) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136969537
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)CNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-2-7(15)5-12-6-9-13-8-3-4-17-10(8)11(16)14-9/h3-4,7,12,15H,2,5-6H2,1H3,(H,13,14,16)
InChIKeyYUAJOSJKTARVBG-UHFFFAOYSA-N
XLogP0.85
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136703815
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870191
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136896815
2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136921656
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136842313
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136723564

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136969537) is 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCC(O)CNCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YUAJOSJKTARVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-7(15)5-12-6-9-13-8-3-4-17-10(8)11(16)14-9/h3-4,7,12,15H,2,5-6H2,1H3,(H,13,14,16).
What are the key properties of 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 253.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136969537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).