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

C25H28N4O2S — CID 14022522

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc4ccccc4c3)c(=O)[nH]2)o1
InChIInChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)
InChIKeyUWWCRSMIORHGLM-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.51
Rot. Bonds10

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

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 14022522) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID14022522
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc4ccccc4c3)c(=O)[nH]2)o1
InChIInChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)
InChIKeyUWWCRSMIORHGLM-UHFFFAOYSA-N
XLogP4.51
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.51
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

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one
CID 13137355
5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 13137367
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride
CID 70480991
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
CID 13137370
2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 21273303
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 12951597
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 23346180
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 12951553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one (CID 14022522) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one is CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc4ccccc4c3)c(=O)[nH]2)o1.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is UWWCRSMIORHGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 448.59 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 14022522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).