N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C18H23N3O4S — CID 3149883

IUPACN-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-3-4-9-19-15(22)11-26-18-20-16(23)14(17(24)21-18)10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyJRNNEFRFBSQARA-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.08
Rot. Bonds9

About N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3149883) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3149883
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-3-4-9-19-15(22)11-26-18-20-16(23)14(17(24)21-18)10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyJRNNEFRFBSQARA-UHFFFAOYSA-N
XLogP2.08
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
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 N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 3149883) is N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is JRNNEFRFBSQARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-4-9-19-15(22)11-26-18-20-16(23)14(17(24)21-18)10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3149883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).