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

C18H23Cl2N5O2S — CID 3053704

IUPAC5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(O)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H21N5O2S.2ClH/c1-12-16(22-11-21-12)10-26-6-5-19-18-20-9-14(17(25)23-18)7-13-3-2-4-15(24)8-13;;/h2-4,8-9,11,24H,5-7,10H2,1H3,(H,21,22)(H2,19,20,23,25);2*1H
InChIKeyHXVKXZPBZWSWOQ-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.29
Rot. Bonds8

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

5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 3053704) has the molecular formula C18H23Cl2N5O2S and a molecular weight of 444.39 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID3053704
Molecular FormulaC18H23Cl2N5O2S
Molecular Weight444.39 g/mol
Exact Mass443.09
IUPAC Name5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(O)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H21N5O2S.2ClH/c1-12-16(22-11-21-12)10-26-6-5-19-18-20-9-14(17(25)23-18)7-13-3-2-4-15(24)8-13;;/h2-4,8-9,11,24H,5-7,10H2,1H3,(H,21,22)(H2,19,20,23,25);2*1H
InChIKeyHXVKXZPBZWSWOQ-UHFFFAOYSA-N
XLogP3.29
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.29
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (CID 3053704) is 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc(O)c2)c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is HXVKXZPBZWSWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.2ClH/c1-12-16(22-11-21-12)10-26-6-5-19-18-20-9-14(17(25)23-18)7-13-3-2-4-15(24)8-13;;/h2-4,8-9,11,24H,5-7,10H2,1H3,(H,21,22)(H2,19,20,23,25);2*1H.
What are the key properties of 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 444.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 3053704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).