2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

C20H27N5O5S — CID 135703501

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C20H27N5O5S/c1-3-29-15-10-14(25-5-7-28-8-6-25)16(30-4-2)9-13(15)22-19(27)12-31-20-23-17(21)11-18(26)24-20/h9-11H,3-8,12H2,1-2H3,(H,22,27)(H3,21,23,24,26)
InChIKeyGPALPOAATPYEGN-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.72
Rot. Bonds9

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (PubChem CID 135703501) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
PubChem CID135703501
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C20H27N5O5S/c1-3-29-15-10-14(25-5-7-28-8-6-25)16(30-4-2)9-13(15)22-19(27)12-31-20-23-17(21)11-18(26)24-20/h9-11H,3-8,12H2,1-2H3,(H,22,27)(H3,21,23,24,26)
InChIKeyGPALPOAATPYEGN-UHFFFAOYSA-N
XLogP1.72
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2,2-dimethylpropanamide
CID 1241231
N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135543449
N-(3-ethoxyphenyl)-2-[(3-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
N-(2,5-Diethoxyphenyl)-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 3236007
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7409794
N-(2,5-dimethoxyphenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7475424
6-hydroxy-3-(2-methoxyphenyl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135449716
6-amino-2-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}thio)-4(3H)-pyrimidinone
CID 135476817
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 2382458
N-(3-ethoxyphenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 647079
N-(2,5-dimethoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4160896
N-(3-methoxyphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide
CID 7217125

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (CID 135703501) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is GPALPOAATPYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-3-29-15-10-14(25-5-7-28-8-6-25)16(30-4-2)9-13(15)22-19(27)12-31-20-23-17(21)11-18(26)24-20/h9-11H,3-8,12H2,1-2H3,(H,22,27)(H3,21,23,24,26).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 135703501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).