5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C17H18N4O2S2 — CID 12951614

IUPAC5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2nccs2)ncc1OCc1ccccc1
InChIInChI=1S/C17H18N4O2S2/c22-16-14(23-11-13-4-2-1-3-5-13)10-20-17(21-16)19-6-8-24-12-15-18-7-9-25-15/h1-5,7,9-10H,6,8,11-12H2,(H2,19,20,21,22)
InChIKeyVVBPAJAANJLPQR-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.15
Rot. Bonds9

About 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 12951614) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID12951614
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2nccs2)ncc1OCc1ccccc1
InChIInChI=1S/C17H18N4O2S2/c22-16-14(23-11-13-4-2-1-3-5-13)10-20-17(21-16)19-6-8-24-12-15-18-7-9-25-15/h1-5,7,9-10H,6,8,11-12H2,(H2,19,20,21,22)
InChIKeyVVBPAJAANJLPQR-UHFFFAOYSA-N
XLogP3.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 12951577
5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23346211
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
2-(1,3-thiazol-2-ylmethylsulfanyl)ethanamine;dihydrochloride
CID 21446953
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
CID 88679811
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561
5-(furan-2-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 14338590
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
CID 135709418
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
2-(2-phenylmethoxyethyl)-1,3-thiazole
CID 131048926
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-fluoro-5-methylphenyl)-5-phenylmethoxy-1H-pyrimidin-6-one
CID 142874278

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 12951614) is 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]c(NCCSCc2nccs2)ncc1OCc1ccccc1.
What is the InChIKey of 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is VVBPAJAANJLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c22-16-14(23-11-13-4-2-1-3-5-13)10-20-17(21-16)19-6-8-24-12-15-18-7-9-25-15/h1-5,7,9-10H,6,8,11-12H2,(H2,19,20,21,22).
What are the key properties of 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 374.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 12951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).