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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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).