5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione

C19H23N5OS2 — CID 23346191

IUPAC5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione
SMILESCOc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=S)cc1
InChIInChI=1S/C19H23N5OS2/c1-13-17(23-12-22-13)11-27-8-7-20-19-21-10-15(18(26)24-19)9-14-3-5-16(25-2)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyMIOCBNXNWSCTNJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.12
Rot. Bonds9

About 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione

5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione (PubChem CID 23346191) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione
PubChem CID23346191
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione
SMILESCOc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=S)cc1
InChIInChI=1S/C19H23N5OS2/c1-13-17(23-12-22-13)11-27-8-7-20-19-21-10-15(18(26)24-19)9-14-3-5-16(25-2)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyMIOCBNXNWSCTNJ-UHFFFAOYSA-N
XLogP4.12
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 12951553
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
CID 13137370
5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 12951597
5-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349197
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
CID 23349301
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]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one
CID 23349229
6-ethoxy-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]pyridin-2-amine
CID 23312380
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
CID 135709418

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione (CID 23346191) is 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione is COc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=S)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione?
The InChIKey is MIOCBNXNWSCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-13-17(23-12-22-13)11-27-8-7-20-19-21-10-15(18(26)24-19)9-14-3-5-16(25-2)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,22,23)(H2,20,21,24,26).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione?
5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione has a molecular weight of 401.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione is sourced from PubChem (CID 23346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).