N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide

C18H23N3O4S — CID 135541970

IUPACN-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide
SMILESCOC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1
InChIInChI=1S/C18H23N3O4S/c1-25-17(13-8-4-2-5-9-13)14-12-16(23)20-18(19-14)26-11-7-3-6-10-15(22)21-24/h2,4-5,8-9,12,17,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyCVUJZHFMFWXSGZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.66
Rot. Bonds10

About N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide

N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide (PubChem CID 135541970) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide.

Molecular Properties

Compound NameN-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide
PubChem CID135541970
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide
SMILESCOC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1
InChIInChI=1S/C18H23N3O4S/c1-25-17(13-8-4-2-5-9-13)14-12-16(23)20-18(19-14)26-11-7-3-6-10-15(22)21-24/h2,4-5,8-9,12,17,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyCVUJZHFMFWXSGZ-UHFFFAOYSA-N
XLogP2.66
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155521490
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155535478
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155556770
6-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanehydroxamic acid
CID 136173091
Ethyl-2-({4-[(benzyloxy)methyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)propanoate
CID 145706505
N-(6-ethenyl-4-methylidene-1,3-thiazin-2-yl)-2-methoxy-2-phenylacetamide
CID 123521673
2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one
CID 135467270
ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135541931
6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135541952
propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136684366
benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136684368
benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136684427

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide?
The IUPAC name of N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide (CID 135541970) is N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide.
What is the SMILES notation for N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide?
The canonical SMILES for N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide is COC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1.
What is the InChIKey of N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide?
The InChIKey is CVUJZHFMFWXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-25-17(13-8-4-2-5-9-13)14-12-16(23)20-18(19-14)26-11-7-3-6-10-15(22)21-24/h2,4-5,8-9,12,17,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide?
N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide has a molecular weight of 377.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide is sourced from PubChem (CID 135541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).