2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H22N4OS — CID 136870191

IUPAC2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)N(C)CCNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H22N4OS/c1-4-10(2)18(3)7-6-15-9-12-16-11-5-8-20-13(11)14(19)17-12/h5,8,10,15H,4,6-7,9H2,1-3H3,(H,16,17,19)
InChIKeyQCVGUFYSQISGDN-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.80
Rot. Bonds7

About 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136870191) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136870191
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)N(C)CCNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H22N4OS/c1-4-10(2)18(3)7-6-15-9-12-16-11-5-8-20-13(11)14(19)17-12/h5,8,10,15H,4,6-7,9H2,1-3H3,(H,16,17,19)
InChIKeyQCVGUFYSQISGDN-UHFFFAOYSA-N
XLogP1.80
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136852752
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136703815
N-ethyl-N-methyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylamino]propanamide
CID 136713557
2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136896815
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136842313
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-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136870191) is 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCC(C)N(C)CCNCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QCVGUFYSQISGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-4-10(2)18(3)7-6-15-9-12-16-11-5-8-20-13(11)14(19)17-12/h5,8,10,15H,4,6-7,9H2,1-3H3,(H,16,17,19).
What are the key properties of 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136870191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).