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

C19H23N5O3S — CID 12951561

IUPAC2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3[nH]cnc3CO)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O3S/c1-27-15-4-2-13(3-5-15)8-14-9-21-19(24-18(14)26)20-6-7-28-11-17-16(10-25)22-12-23-17/h2-5,9,12,25H,6-8,10-11H2,1H3,(H,22,23)(H2,20,21,24,26)
InChIKeyHOHNSUJLURDCEF-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.93
Rot. Bonds10

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

2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 12951561) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID12951561
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3[nH]cnc3CO)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O3S/c1-27-15-4-2-13(3-5-15)8-14-9-21-19(24-18(14)26)20-6-7-28-11-17-16(10-25)22-12-23-17/h2-5,9,12,25H,6-8,10-11H2,1H3,(H,22,23)(H2,20,21,24,26)
InChIKeyHOHNSUJLURDCEF-UHFFFAOYSA-N
XLogP1.93
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 12951597
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione
CID 23346191
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
CID 13137370
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 12951553
5-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349197
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
CID 23349301
5-(furan-2-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 14338590
5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23346211
5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349279
5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one
CID 23349246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 12951561) is 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2cnc(NCCSCc3[nH]cnc3CO)[nH]c2=O)cc1.
What is the InChIKey of 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HOHNSUJLURDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-27-15-4-2-13(3-5-15)8-14-9-21-19(24-18(14)26)20-6-7-28-11-17-16(10-25)22-12-23-17/h2-5,9,12,25H,6-8,10-11H2,1H3,(H,22,23)(H2,20,21,24,26).
What are the key properties of 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 401.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 12951561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).