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

C18H21N5O2S — CID 21314774

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1nc(OCc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H21N5O2S/c1-13-15(21-12-20-13)11-26-8-7-19-18-22-16(24)9-17(23-18)25-10-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)(H2,19,22,23,24)
InChIKeyFTMRYPJYNFKJLK-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.73
Rot. Bonds9

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one (PubChem CID 21314774) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one
PubChem CID21314774
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1nc(OCc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H21N5O2S/c1-13-15(21-12-20-13)11-26-8-7-19-18-22-16(24)9-17(23-18)25-10-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)(H2,19,22,23,24)
InChIKeyFTMRYPJYNFKJLK-UHFFFAOYSA-N
XLogP2.73
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.73
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]-4-phenylmethoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one (CID 21314774) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1nc(OCc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one?
The InChIKey is FTMRYPJYNFKJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13-15(21-12-20-13)11-26-8-7-19-18-22-16(24)9-17(23-18)25-10-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)(H2,19,22,23,24).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one has a molecular weight of 371.47 g/mol, XLogP of 2.73, 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]-4-phenylmethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 21314774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).