3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

C13H17N3O2S — CID 62564708

IUPAC3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCC1CCOC1
InChIInChI=1S/C13H17N3O2S/c17-13-11-2-6-19-12(11)15-9-16(13)4-3-14-7-10-1-5-18-8-10/h2,6,9-10,14H,1,3-5,7-8H2
InChIKeyJVYBHCCXGWVIAA-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds5

About 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 62564708) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID62564708
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCC1CCOC1
InChIInChI=1S/C13H17N3O2S/c17-13-11-2-6-19-12(11)15-9-16(13)4-3-14-7-10-1-5-18-8-10/h2,6,9-10,14H,1,3-5,7-8H2
InChIKeyJVYBHCCXGWVIAA-UHFFFAOYSA-N
XLogP1.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-3-ylmethyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 53498479
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94632810
1-methyl-5-[2-(oxolan-3-ylmethylamino)ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 62567717
5-bromo-6-methyl-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
CID 66309421
3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564362
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
3-[2-(3-ethoxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563166
N-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylimidazol-1-yl)ethanamine
CID 62567422
3-[2-(3-aminopyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 63316363
3-[2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563677
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111460304

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 62564708) is 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1CCNCC1CCOC1.
What is the InChIKey of 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JVYBHCCXGWVIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-13-11-2-6-19-12(11)15-9-16(13)4-3-14-7-10-1-5-18-8-10/h2,6,9-10,14H,1,3-5,7-8H2.
What are the key properties of 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 279.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62564708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).