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

C13H19N3OS — CID 135981617

IUPAC2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(NCc1nc2ccsc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C13H19N3OS/c1-4-9(8(2)3)14-7-11-15-10-5-6-18-12(10)13(17)16-11/h5-6,8-9,14H,4,7H2,1-3H3,(H,15,16,17)
InChIKeyQUMCGAXLCHTFPR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.51
Rot. Bonds5

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

2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135981617) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135981617
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(NCc1nc2ccsc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C13H19N3OS/c1-4-9(8(2)3)14-7-11-15-10-5-6-18-12(10)13(17)16-11/h5-6,8-9,14H,4,7H2,1-3H3,(H,15,16,17)
InChIKeyQUMCGAXLCHTFPR-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135992616
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
N-ethyl-N-methyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylamino]propanamide
CID 136713557
2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870191
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136703815
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135569844
2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136852752
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135981617) is 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCC(NCc1nc2ccsc2c(=O)[nH]1)C(C)C.
What is the InChIKey of 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QUMCGAXLCHTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-9(8(2)3)14-7-11-15-10-5-6-18-12(10)13(17)16-11/h5-6,8-9,14H,4,7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 265.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).