N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H27N3O5S — CID 650634

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-12(2)9-14-18(25)22-20(23-19(14)26)29-11-17(24)21-8-7-13-5-6-15(27-3)16(10-13)28-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyUCTNDFCOLDZZNH-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.14
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 650634) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID650634
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-12(2)9-14-18(25)22-20(23-19(14)26)29-11-17(24)21-8-7-13-5-6-15(27-3)16(10-13)28-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyUCTNDFCOLDZZNH-UHFFFAOYSA-N
XLogP2.14
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 650634) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is UCTNDFCOLDZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-12(2)9-14-18(25)22-20(23-19(14)26)29-11-17(24)21-8-7-13-5-6-15(27-3)16(10-13)28-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 421.52 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-hydroxy-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 650634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).