N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

C22H22N6O5S — CID 135900539

IUPACN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H22N6O5S/c1-12(29)24-14-5-7-15(8-6-14)25-17(30)11-34-22-27-19(23)18(21(32)28-22)26-20(31)13-3-9-16(33-2)10-4-13/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H,26,31)(H3,23,27,28,32)
InChIKeyCRJANWGXFQRAQF-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.30
Rot. Bonds8

About N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 135900539) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
PubChem CID135900539
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H22N6O5S/c1-12(29)24-14-5-7-15(8-6-14)25-17(30)11-34-22-27-19(23)18(21(32)28-22)26-20(31)13-3-9-16(33-2)10-4-13/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H,26,31)(H3,23,27,28,32)
InChIKeyCRJANWGXFQRAQF-UHFFFAOYSA-N
XLogP2.30
TPSA168.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
2-[3-(3-Methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 860123
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
N-[4-(acetylamino)phenyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1272945
N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2351921
2-[(5-Benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-YL)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 135435942
4-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135541131
N-(4-amino-2-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135705769
N-(2-((2-((4-acetylphenyl)amino)-2-oxoethyl)thio)-4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135875316
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 136007763

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (CID 135900539) is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1.
What is the InChIKey of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The InChIKey is CRJANWGXFQRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-12(29)24-14-5-7-15(8-6-14)25-17(30)11-34-22-27-19(23)18(21(32)28-22)26-20(31)13-3-9-16(33-2)10-4-13/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H,26,31)(H3,23,27,28,32).
What are the key properties of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 482.52 g/mol, XLogP of 2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 135900539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).