2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C20H21ClN4O2S — CID 12951564

IUPAC2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3ncccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-27-16-6-4-14(5-7-16)11-15-12-24-20(25-19(15)26)23-9-10-28-13-18-17(21)3-2-8-22-18/h2-8,12H,9-11,13H2,1H3,(H2,23,24,25,26)
InChIKeyAIOPEWXFPGGHDM-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 12951564) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID12951564
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3ncccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-27-16-6-4-14(5-7-16)11-15-12-24-20(25-19(15)26)23-9-10-28-13-18-17(21)3-2-8-22-18/h2-8,12H,9-11,13H2,1H3,(H2,23,24,25,26)
InChIKeyAIOPEWXFPGGHDM-UHFFFAOYSA-N
XLogP3.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 12951564) is 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2cnc(NCCSCc3ncccc3Cl)[nH]c2=O)cc1.
What is the InChIKey of 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is AIOPEWXFPGGHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-27-16-6-4-14(5-7-16)11-15-12-24-20(25-19(15)26)23-9-10-28-13-18-17(21)3-2-8-22-18/h2-8,12H,9-11,13H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 416.93 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 12951564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).