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

C17H20N6OS — CID 3048904

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1
InChIInChI=1S/C17H20N6OS/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyVMAIGCRCCIHHFC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.13
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 3048904) has the molecular formula C17H20N6OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID3048904
Molecular FormulaC17H20N6OS
Molecular Weight356.45 g/mol
Exact Mass356.14
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1
InChIInChI=1S/C17H20N6OS/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyVMAIGCRCCIHHFC-UHFFFAOYSA-N
XLogP2.13
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.13
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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Related Compounds

Oxo-arpromidine
CID 25149244
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
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(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-4-ylmethylidene)piperazine-2,5-dione
CID 16068868
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide
CID 25149337
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenyl-3-pyridin-2-ylpropanamide
CID 25149611
(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
CID 71458766
3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 137224939
N-[2-[[4-(2-anilino-4-pyridinyl)-5-phenyl-1H-imidazol-2-yl]sulfanyl]ethyl]prop-2-enamide
CID 137637327
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
CID 155512392
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
CID 155563958
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 155568639
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(4-pyridinylmethyl)-, trihydrochloride
CID 3048903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (CID 3048904) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is VMAIGCRCCIHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13/h2-5,9,11H,6-8,10H2,1H3,(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-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 356.45 g/mol, XLogP of 2.13, 8 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-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 3048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).