2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C14H20N4OS2 — CID 20246930

IUPAC2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)CC1=CC=C(S1)CSCCNC2=NC=CC(=O)N2
InChIInChI=1S/C14H20N4OS2/c1-18(2)9-11-3-4-12(21-11)10-20-8-7-16-14-15-6-5-13(19)17-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17,19)
InChIKeyXCISJAQGGAQMMT-UHFFFAOYSA-N
MW324.50 g/mol
LogP0.80
Rot. Bonds8

About 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 20246930) has the molecular formula C14H20N4OS2 and a molecular weight of 324.50 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID20246930
Molecular FormulaC14H20N4OS2
Molecular Weight324.50 g/mol
Exact Mass324.11
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)CC1=CC=C(S1)CSCCNC2=NC=CC(=O)N2
InChIInChI=1S/C14H20N4OS2/c1-18(2)9-11-3-4-12(21-11)10-20-8-7-16-14-15-6-5-13(19)17-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17,19)
InChIKeyXCISJAQGGAQMMT-UHFFFAOYSA-N
XLogP0.80
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity412

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 50.80
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

2,8-diamino-9-(thiophen-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
CID 136055846
2-Amino-9-thiophen-2-ylmethyl-1,9-dihydro-purin-6-one
CID 136055845
2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033921
2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111311384
N,N-dimethyl-2-[[(thiophen-2-ylmethylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]acetamide
CID 112434785
2-(thiophen-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136371886
2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741373
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 135413052
2-(5-Dimethylaminomethyl-2-thienylmethylthio)ethylamino-5-(5-dimethylaminomethyl-2-thienylmethyl)-4-pyrimidone
CID 13137367
5-Amino-2-{2-[(5-piperidinomethyl-3-thienyl)methylthio]ethylamino}-4(3H)-pyrimidone
CID 14326701
2-[2-[[5-(Methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1,4-dihydroimidazol-5-one
CID 20248966
1-Cyano-3-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 20303160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 20246930) is 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CN(C)CC1=CC=C(S1)CSCCNC2=NC=CC(=O)N2.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is XCISJAQGGAQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-18(2)9-11-3-4-12(21-11)10-20-8-7-16-14-15-6-5-13(19)17-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 324.50 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 20246930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).