2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride

C19H25Cl2N5OS — CID 23346180

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1cccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)c1.Cl.Cl
InChIInChI=1S/C19H23N5OS.2ClH/c1-13-4-3-5-15(8-13)9-16-10-21-19(24-18(16)25)20-6-7-26-11-17-14(2)22-12-23-17;;/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,23)(H2,20,21,24,25);2*1H
InChIKeyKGFFVRUIEWVFBX-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 23346180) has the molecular formula C19H25Cl2N5OS and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID23346180
Molecular FormulaC19H25Cl2N5OS
Molecular Weight442.42 g/mol
Exact Mass441.12
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1cccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)c1.Cl.Cl
InChIInChI=1S/C19H23N5OS.2ClH/c1-13-4-3-5-15(8-13)9-16-10-21-19(24-18(16)25)20-6-7-26-11-17-14(2)22-12-23-17;;/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,23)(H2,20,21,24,25);2*1H
InChIKeyKGFFVRUIEWVFBX-UHFFFAOYSA-N
XLogP3.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride (CID 23346180) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride is Cc1cccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)c1.Cl.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is KGFFVRUIEWVFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.2ClH/c1-13-4-3-5-15(8-13)9-16-10-21-19(24-18(16)25)20-6-7-26-11-17-14(2)22-12-23-17;;/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,23)(H2,20,21,24,25);2*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 442.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 23346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).