2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H19N3O2S — CID 135977343

IUPAC2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNC2(CO)CCCCC2)nc2ccsc12
InChIInChI=1S/C14H19N3O2S/c18-9-14(5-2-1-3-6-14)15-8-11-16-10-4-7-20-12(10)13(19)17-11/h4,7,15,18H,1-3,5-6,8-9H2,(H,16,17,19)
InChIKeyHVOSEGJIQHACRG-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.77
Rot. Bonds4

About 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135977343) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135977343
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNC2(CO)CCCCC2)nc2ccsc12
InChIInChI=1S/C14H19N3O2S/c18-9-14(5-2-1-3-6-14)15-8-11-16-10-4-7-20-12(10)13(19)17-11/h4,7,15,18H,1-3,5-6,8-9H2,(H,16,17,19)
InChIKeyHVOSEGJIQHACRG-UHFFFAOYSA-N
XLogP1.77
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135977343) is 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNC2(CO)CCCCC2)nc2ccsc12.
What is the InChIKey of 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HVOSEGJIQHACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-9-14(5-2-1-3-6-14)15-8-11-16-10-4-7-20-12(10)13(19)17-11/h4,7,15,18H,1-3,5-6,8-9H2,(H,16,17,19).
What are the key properties of 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 293.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135977343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).