2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H21N3O2S — CID 24715007

IUPAC2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN(CC(C)O)C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8(19)6-18(11-4-5-11)7-12-16-14(20)13-9(2)10(3)21-15(13)17-12/h8,11,19H,4-7H2,1-3H3,(H,16,17,20)
InChIKeyCTKUOEPUMUJXHJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.95
Rot. Bonds5

About 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24715007) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24715007
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN(CC(C)O)C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8(19)6-18(11-4-5-11)7-12-16-14(20)13-9(2)10(3)21-15(13)17-12/h8,11,19H,4-7H2,1-3H3,(H,16,17,20)
InChIKeyCTKUOEPUMUJXHJ-UHFFFAOYSA-N
XLogP1.95
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714824
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839926
2-[[azetidin-3-yl(ethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66181530
2-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 116652710
N-cyclopentyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]cyclobutanecarboxamide
CID 1453285
N-cyclopentyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2-ethylbutanamide
CID 1453289
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
ethyl 2-[[cyclohexyl(2-hydroxybutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839738
N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]butanamide
CID 1453225
methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839950
methyl 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839842

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24715007) is 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN(CC(C)O)C3CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CTKUOEPUMUJXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-8(19)6-18(11-4-5-11)7-12-16-14(20)13-9(2)10(3)21-15(13)17-12/h8,11,19H,4-7H2,1-3H3,(H,16,17,20).
What are the key properties of 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 307.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24715007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).