2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one

C19H24N6OS — CID 23349229

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(CC(C)c2cccnc2)c(=O)[nH]1
InChIInChI=1S/C19H24N6OS/c1-13(15-4-3-5-20-9-15)8-16-10-22-19(25-18(16)26)21-6-7-27-11-17-14(2)23-12-24-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,23,24)(H2,21,22,25,26)
InChIKeyBOKXQHXLOVRDRS-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.89
Rot. Bonds9

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one (PubChem CID 23349229) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one
PubChem CID23349229
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(CC(C)c2cccnc2)c(=O)[nH]1
InChIInChI=1S/C19H24N6OS/c1-13(15-4-3-5-20-9-15)8-16-10-22-19(25-18(16)26)21-6-7-27-11-17-14(2)23-12-24-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,23,24)(H2,21,22,25,26)
InChIKeyBOKXQHXLOVRDRS-UHFFFAOYSA-N
XLogP2.89
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one (CID 23349229) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(CC(C)c2cccnc2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one?
The InChIKey is BOKXQHXLOVRDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-13(15-4-3-5-20-9-15)8-16-10-22-19(25-18(16)26)21-6-7-27-11-17-14(2)23-12-24-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,23,24)(H2,21,22,25,26).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one has a molecular weight of 384.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 23349229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).