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

C18H23N3O4S — CID 1073977

IUPACN,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-4-21(5-2)15(22)11-26-18-19-16(23)14(17(24)20-18)10-12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H2,19,20,23,24)
InChIKeyIUHPMYCNDHXJBL-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.04
Rot. Bonds8

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

N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1073977) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1073977
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-4-21(5-2)15(22)11-26-18-19-16(23)14(17(24)20-18)10-12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H2,19,20,23,24)
InChIKeyIUHPMYCNDHXJBL-UHFFFAOYSA-N
XLogP2.04
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 1073977) is N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is IUHPMYCNDHXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-21(5-2)15(22)11-26-18-19-16(23)14(17(24)20-18)10-12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H2,19,20,23,24).
What are the key properties of N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N,N-diethyl-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 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1073977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).