5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C18H20FN5OS — CID 157467823

IUPAC5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cncn1CSCCNc1ncc(C(F)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H20FN5OS/c1-13-9-20-11-24(13)12-26-8-7-21-18-22-10-15(17(25)23-18)16(19)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H2,21,22,23,25)
InChIKeyBURMCIOXSXQMPE-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.14
Rot. Bonds8

About 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 157467823) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID157467823
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC Name5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cncn1CSCCNc1ncc(C(F)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H20FN5OS/c1-13-9-20-11-24(13)12-26-8-7-21-18-22-10-15(17(25)23-18)16(19)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H2,21,22,23,25)
InChIKeyBURMCIOXSXQMPE-UHFFFAOYSA-N
XLogP3.14
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 25149335
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide
CID 25149427
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 25149712
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-5-phenylpentanamide
CID 25149811
(3S)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 46830167
(3R)-N-{N-[3-(1H-Imidazol-5-yl)propyl]carbamimidoyl}-3-phenylbutanamide
CID 46887041
4(1H)-Pyrimidinone, 5-((4-chlorophenyl)methyl)-2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-
CID 3047301
3-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 145987042
1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 71181452
1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 71181968
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594286
6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594299

Frequently Asked Questions

What is the IUPAC name of 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 157467823) is 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1cncn1CSCCNc1ncc(C(F)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is BURMCIOXSXQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-13-9-20-11-24(13)12-26-8-7-21-18-22-10-15(17(25)23-18)16(19)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H2,21,22,23,25).
What are the key properties of 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 373.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 157467823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).