2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one

C16H19N7OS — CID 23349301

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cnccn2)c(=O)[nH]1
InChIInChI=1S/C16H19N7OS/c1-11-14(22-10-21-11)9-25-5-4-19-16-20-7-12(15(24)23-16)6-13-8-17-2-3-18-13/h2-3,7-8,10H,4-6,9H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyXPBPSXYFOUZBNJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.53
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 23349301) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID23349301
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cnccn2)c(=O)[nH]1
InChIInChI=1S/C16H19N7OS/c1-11-14(22-10-21-11)9-25-5-4-19-16-20-7-12(15(24)23-16)6-13-8-17-2-3-18-13/h2-3,7-8,10H,4-6,9H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyXPBPSXYFOUZBNJ-UHFFFAOYSA-N
XLogP1.53
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.53
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 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one (CID 23349301) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2cnccn2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XPBPSXYFOUZBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-11-14(22-10-21-11)9-25-5-4-19-16-20-7-12(15(24)23-16)6-13-8-17-2-3-18-13/h2-3,7-8,10H,4-6,9H2,1H3,(H,21,22)(H2,19,20,23,24).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 357.44 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 23349301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).