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

C18H20ClN5OS — CID 3047303

IUPAC5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyOFXHMXUEFVAZRT-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.39
Rot. Bonds8

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

5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 3047303) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID3047303
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyOFXHMXUEFVAZRT-UHFFFAOYSA-N
XLogP3.39
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

CID 3047301
CID 3047301
CID 3047302
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CID 3087819
CID 3087819
CID 3087821
CID 3087821
CID 10040414
CID 10040414
CID 3087820
CID 3087820
CID 12951555
CID 12951555
CID 23346196
CID 23346196
CID 23346211
CID 23346211
CID 23346225
CID 23346225
CID 135703201
CID 135703201
CID 3087822
CID 3087822

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 3047303) is 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OFXHMXUEFVAZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25).
What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 389.91 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 3047303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).