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

C19H25N3O5S — CID 1073930

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H25N3O5S/c1-11(2)16-17(24)21-19(22-18(16)25)28-10-15(23)20-8-7-12-5-6-13(26-3)14(9-12)27-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,23)(H2,21,22,24,25)
InChIKeyKKPTVAULDKDFLG-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.07
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 1073930) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID1073930
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H25N3O5S/c1-11(2)16-17(24)21-19(22-18(16)25)28-10-15(23)20-8-7-12-5-6-13(26-3)14(9-12)27-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,23)(H2,21,22,24,25)
InChIKeyKKPTVAULDKDFLG-UHFFFAOYSA-N
XLogP2.07
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N1-(1,3-thiazolan-2-yliden)-2-(3,4-dimethoxyphenyl)ethan-1-amine
CID 2731061
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4825908
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
2-(2-Amino-6-hydroxy-pyrimidin-4-ylsulfanyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
CID 651881
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 3240941
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4612092
(2Z)-3-benzyl-2-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-1,3-thiazolidin-4-one
CID 6620582
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259030
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-oxo-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16026060
N-homoveratryl-2-[(4-keto-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio]acetamide
CID 16807621

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 1073930) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KKPTVAULDKDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-11(2)16-17(24)21-19(22-18(16)25)28-10-15(23)20-8-7-12-5-6-13(26-3)14(9-12)27-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 407.49 g/mol, XLogP of 2.07, 9 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-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1073930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).