2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

C12H17ClN4OS — CID 137154605

IUPAC2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C1CCNC1.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-16(8-2-4-13-6-8)7-10-14-9-3-5-18-11(9)12(17)15-10;/h3,5,8,13H,2,4,6-7H2,1H3,(H,14,15,17);1H
InChIKeyDNCYRDOOMKVNKO-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.20
Rot. Bonds3

About 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 137154605) has the molecular formula C12H17ClN4OS and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID137154605
Molecular FormulaC12H17ClN4OS
Molecular Weight300.81 g/mol
Exact Mass300.08
IUPAC Name2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C1CCNC1.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-16(8-2-4-13-6-8)7-10-14-9-3-5-18-11(9)12(17)15-10;/h3,5,8,13H,2,4,6-7H2,1H3,(H,14,15,17);1H
InChIKeyDNCYRDOOMKVNKO-UHFFFAOYSA-N
XLogP1.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride with MolForge

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Related Compounds

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137078252
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136689820
2-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137136908
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
2-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136768010
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
2-[[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136791671
1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 137230501
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136822029
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 137154605) is 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is CN(Cc1nc2ccsc2c(=O)[nH]1)C1CCNC1.Cl.
What is the InChIKey of 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is DNCYRDOOMKVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.ClH/c1-16(8-2-4-13-6-8)7-10-14-9-3-5-18-11(9)12(17)15-10;/h3,5,8,13H,2,4,6-7H2,1H3,(H,14,15,17);1H.
What are the key properties of 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 300.81 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 137154605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).