2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H19N3O2S — CID 136703815

IUPAC2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CC(O)CNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-9(17)6-14-7-11-15-10-3-4-19-12(10)13(18)16-11/h3-4,8-9,14,17H,5-7H2,1-2H3,(H,15,16,18)
InChIKeyPJNSXINZZHFBGV-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.48
Rot. Bonds6

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

2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136703815) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136703815
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CC(O)CNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-9(17)6-14-7-11-15-10-3-4-19-12(10)13(18)16-11/h3-4,8-9,14,17H,5-7H2,1-2H3,(H,15,16,18)
InChIKeyPJNSXINZZHFBGV-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870191
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
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135992616
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136723564
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136852752
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136703815) is 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CC(C)CC(O)CNCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PJNSXINZZHFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)5-9(17)6-14-7-11-15-10-3-4-19-12(10)13(18)16-11/h3-4,8-9,14,17H,5-7H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 281.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136703815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).