2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

C21H26N4OS2 — CID 70580132

IUPAC2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCN(C)Cc1cccc(CSCCNc2ncc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4OS2/c1-25(2)14-16-5-3-6-17(11-16)15-27-10-8-22-21-23-13-18(20(26)24-21)12-19-7-4-9-28-19/h3-7,9,11,13H,8,10,12,14-15H2,1-2H3,(H2,22,23,24,26)
InChIKeyZRZPPNNHFUKGDP-UHFFFAOYSA-N
MW414.60 g/mol
LogP3.83
Rot. Bonds10

About 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 70580132) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID70580132
Molecular FormulaC21H26N4OS2
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCN(C)Cc1cccc(CSCCNc2ncc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4OS2/c1-25(2)14-16-5-3-6-17(11-16)15-27-10-8-22-21-23-13-18(20(26)24-21)12-19-7-4-9-28-19/h3-7,9,11,13H,8,10,12,14-15H2,1-2H3,(H2,22,23,24,26)
InChIKeyZRZPPNNHFUKGDP-UHFFFAOYSA-N
XLogP3.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-1-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 2799192
N-(N'-benzyl-N-ethylcarbamimidoyl)thiophene-2-carboxamide
CID 138975215
N-[2-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide
CID 109547088
N-[2-[[N,N'-dimethyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109548182
N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111267409
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111267613
N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111852998
N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111853626
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111892913
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111897991
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111939429
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 70580132) is 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is CN(C)Cc1cccc(CSCCNc2ncc(Cc3cccs3)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ZRZPPNNHFUKGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-25(2)14-16-5-3-6-17(11-16)15-27-10-8-22-21-23-13-18(20(26)24-21)12-19-7-4-9-28-19/h3-7,9,11,13H,8,10,12,14-15H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 414.60 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70580132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).