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

C13H19N3O2S — CID 135977190

IUPAC2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(CC)(CO)NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-3-13(4-2,8-17)14-7-10-15-9-5-6-19-11(9)12(18)16-10/h5-6,14,17H,3-4,7-8H2,1-2H3,(H,15,16,18)
InChIKeyCNPLSWBOPLCPGG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.63
Rot. Bonds6

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

2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135977190) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135977190
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(CC)(CO)NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-3-13(4-2,8-17)14-7-10-15-9-5-6-19-11(9)12(18)16-10/h5-6,14,17H,3-4,7-8H2,1-2H3,(H,15,16,18)
InChIKeyCNPLSWBOPLCPGG-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 146139706
2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977343
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136703815
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
N-ethyl-N-methyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylamino]propanamide
CID 136713557
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-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135977190) is 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCC(CC)(CO)NCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CNPLSWBOPLCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-13(4-2,8-17)14-7-10-15-9-5-6-19-11(9)12(18)16-10/h5-6,14,17H,3-4,7-8H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 281.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135977190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).