N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

C27H19N3O3S — CID 4137000

IUPACN-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C27H19N3O3S/c1-16-14-22(17-8-3-2-4-9-17)30-27(28-16)34-15-23(31)29-21-13-7-12-20-24(21)26(33)19-11-6-5-10-18(19)25(20)32/h2-14H,15H2,1H3,(H,29,31)
InChIKeyDKNVMCVVCXPWGB-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.96
Rot. Bonds5

About N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 4137000) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID4137000
Molecular FormulaC27H19N3O3S
Molecular Weight465.53 g/mol
Exact Mass465.11
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C27H19N3O3S/c1-16-14-22(17-8-3-2-4-9-17)30-27(28-16)34-15-23(31)29-21-13-7-12-20-24(21)26(33)19-11-6-5-10-18(19)25(20)32/h2-14H,15H2,1H3,(H,29,31)
InChIKeyDKNVMCVVCXPWGB-UHFFFAOYSA-N
XLogP4.96
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 8729800
N-(2-ethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731070
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 39922720
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4168509
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
N-(2,5-dimethylphenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 39922186
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-[(1S)-1-cyclopropylethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731587
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (CID 4137000) is N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is DKNVMCVVCXPWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S/c1-16-14-22(17-8-3-2-4-9-17)30-27(28-16)34-15-23(31)29-21-13-7-12-20-24(21)26(33)19-11-6-5-10-18(19)25(20)32/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 465.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4137000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).