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

C22H23N5OS — CID 12951553

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc3ccccc23)c(=O)[nH]1
InChIInChI=1S/C22H23N5OS/c1-15-20(26-14-25-15)13-29-10-9-23-22-24-12-18(21(28)27-22)11-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,12,14H,9-11,13H2,1H3,(H,25,26)(H2,23,24,27,28)
InChIKeyMWOMLXUCWMNOPU-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.89
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 12951553) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID12951553
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc3ccccc23)c(=O)[nH]1
InChIInChI=1S/C22H23N5OS/c1-15-20(26-14-25-15)13-29-10-9-23-22-24-12-18(21(28)27-22)11-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,12,14H,9-11,13H2,1H3,(H,25,26)(H2,23,24,27,28)
InChIKeyMWOMLXUCWMNOPU-UHFFFAOYSA-N
XLogP3.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 12951553) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc3ccccc23)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is MWOMLXUCWMNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-15-20(26-14-25-15)13-29-10-9-23-22-24-12-18(21(28)27-22)11-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,12,14H,9-11,13H2,1H3,(H,25,26)(H2,23,24,27,28).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 405.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 12951553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).