5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C15H17BrN6OS2 — CID 23349279

IUPAC5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cnc(Br)s2)c(=O)[nH]1
InChIInChI=1S/C15H17BrN6OS2/c1-9-12(21-8-20-9)7-24-3-2-17-15-19-5-10(13(23)22-15)4-11-6-18-14(16)25-11/h5-6,8H,2-4,7H2,1H3,(H,20,21)(H2,17,19,22,23)
InChIKeyTYSOHFDRKFFDQJ-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.96
Rot. Bonds8

About 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 23349279) has the molecular formula C15H17BrN6OS2 and a molecular weight of 441.38 g/mol. Its IUPAC name is 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID23349279
Molecular FormulaC15H17BrN6OS2
Molecular Weight441.38 g/mol
Exact Mass440.01
IUPAC Name5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cnc(Br)s2)c(=O)[nH]1
InChIInChI=1S/C15H17BrN6OS2/c1-9-12(21-8-20-9)7-24-3-2-17-15-19-5-10(13(23)22-15)4-11-6-18-14(16)25-11/h5-6,8H,2-4,7H2,1H3,(H,20,21)(H2,17,19,22,23)
InChIKeyTYSOHFDRKFFDQJ-UHFFFAOYSA-N
XLogP2.96
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 23349279) is 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2cnc(Br)s2)c(=O)[nH]1.
What is the InChIKey of 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is TYSOHFDRKFFDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6OS2/c1-9-12(21-8-20-9)7-24-3-2-17-15-19-5-10(13(23)22-15)4-11-6-18-14(16)25-11/h5-6,8H,2-4,7H2,1H3,(H,20,21)(H2,17,19,22,23).
What are the key properties of 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 441.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 23349279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).