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

C22H21N5O5S — CID 135875316

IUPACN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H21N5O5S/c1-12(28)13-3-7-15(8-4-13)24-17(29)11-33-22-26-19(23)18(21(31)27-22)25-20(30)14-5-9-16(32-2)10-6-14/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H3,23,26,27,31)
InChIKeyVWFGVIBVJSNKME-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.55
Rot. Bonds8

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

N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 135875316) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
PubChem CID135875316
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC NameN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H21N5O5S/c1-12(28)13-3-7-15(8-4-13)24-17(29)11-33-22-26-19(23)18(21(31)27-22)25-20(30)14-5-9-16(32-2)10-6-14/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H3,23,26,27,31)
InChIKeyVWFGVIBVJSNKME-UHFFFAOYSA-N
XLogP2.55
TPSA156.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (CID 135875316) is N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1.
What is the InChIKey of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The InChIKey is VWFGVIBVJSNKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-12(28)13-3-7-15(8-4-13)24-17(29)11-33-22-26-19(23)18(21(31)27-22)25-20(30)14-5-9-16(32-2)10-6-14/h3-10H,11H2,1-2H3,(H,24,29)(H,25,30)(H3,23,26,27,31).
What are the key properties of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 467.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 135875316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).