5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride

C20H31Cl4N7OS — CID 13137370

IUPAC5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(CN(C)C)nc2)c(=O)[nH]1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H27N7OS.4ClH/c1-14-18(25-13-24-14)12-29-7-6-21-20-23-10-16(19(28)26-20)8-15-4-5-17(22-9-15)11-27(2)3;;;;/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,24,25)(H2,21,23,26,28);4*1H
InChIKeyWCRCWWPSGRNBGY-UHFFFAOYSA-N
MW559.40 g/mol
LogP3.88
Rot. Bonds10

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

5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride (PubChem CID 13137370) has the molecular formula C20H31Cl4N7OS and a molecular weight of 559.40 g/mol. Its IUPAC name is 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride.

Molecular Properties

Compound Name5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
PubChem CID13137370
Molecular FormulaC20H31Cl4N7OS
Molecular Weight559.40 g/mol
Exact Mass557.11
IUPAC Name5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(CN(C)C)nc2)c(=O)[nH]1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H27N7OS.4ClH/c1-14-18(25-13-24-14)12-29-7-6-21-20-23-10-16(19(28)26-20)8-15-4-5-17(22-9-15)11-27(2)3;;;;/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,24,25)(H2,21,23,26,28);4*1H
InChIKeyWCRCWWPSGRNBGY-UHFFFAOYSA-N
XLogP3.88
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride?
The IUPAC name of 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride (CID 13137370) is 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride.
What is the SMILES notation for 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride?
The canonical SMILES for 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccc(CN(C)C)nc2)c(=O)[nH]1.Cl.Cl.Cl.Cl.
What is the InChIKey of 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride?
The InChIKey is WCRCWWPSGRNBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS.4ClH/c1-14-18(25-13-24-14)12-29-7-6-21-20-23-10-16(19(28)26-20)8-15-4-5-17(22-9-15)11-27(2)3;;;;/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,24,25)(H2,21,23,26,28);4*1H.
What are the key properties of 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride?
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride has a molecular weight of 559.40 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride is sourced from PubChem (CID 13137370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).