N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

C23H24N6O6S — CID 135900540

IUPACN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C23H24N6O6S/c1-12(30)25-14-5-7-15(8-6-14)26-18(31)11-36-23-28-20(24)19(22(33)29-23)27-21(32)13-4-9-16(34-2)17(10-13)35-3/h4-10H,11H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)(H3,24,28,29,33)
InChIKeyKAMFJOYXPGNJBI-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.31
Rot. Bonds9

About N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135900540) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135900540
Molecular FormulaC23H24N6O6S
Molecular Weight512.55 g/mol
Exact Mass512.15
IUPAC NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C23H24N6O6S/c1-12(30)25-14-5-7-15(8-6-14)26-18(31)11-36-23-28-20(24)19(22(33)29-23)27-21(32)13-4-9-16(34-2)17(10-13)35-3/h4-10H,11H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)(H3,24,28,29,33)
InChIKeyKAMFJOYXPGNJBI-UHFFFAOYSA-N
XLogP2.31
TPSA177.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-anilinophenyl)-3,4-dimethoxybenzamide
CID 868113
3,4-dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 1086052
N-(2-anilino-2-oxoethyl)-3,4-dimethoxybenzamide
CID 2232874
3-[2-[(cyanomethyl)thio]-4-oxoquinazolin-3(4H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 3236090
N-butyl-2-{[6,7-dimethoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 4069677
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 6265949
3,4,5-Trimethoxy-N-[3-({3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methoxy)phenyl]benzamide
CID 16009512
6,7-Dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
N-(4-amino-2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449173
N-(4-amino-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135527359
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

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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135900540) is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is KAMFJOYXPGNJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O6S/c1-12(30)25-14-5-7-15(8-6-14)26-18(31)11-36-23-28-20(24)19(22(33)29-23)27-21(32)13-4-9-16(34-2)17(10-13)35-3/h4-10H,11H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)(H3,24,28,29,33).
What are the key properties of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 512.55 g/mol, XLogP of 2.31, 9 rotatable bonds, 5 hydrogen bond donors, and 9 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135900540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).