N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

C21H20N5O3S+ — CID 78314152

IUPACN-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2cccc3ccccc23)=N1
InChIInChI=1S/C21H19N5O3S/c1-12-22-18-17(20(28)26(3)21(29)25(18)2)19(23-12)30-11-16(27)24-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11H2,1-3H3/p+1
InChIKeyOMFUTKCDDBAYPS-UHFFFAOYSA-O
MW422.49 g/mol
LogP2.59
Rot. Bonds3

About N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (PubChem CID 78314152) has the molecular formula C21H20N5O3S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
PubChem CID78314152
Molecular FormulaC21H20N5O3S+
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC NameN-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2cccc3ccccc23)=N1
InChIInChI=1S/C21H19N5O3S/c1-12-22-18-17(20(28)26(3)21(29)25(18)2)19(23-12)30-11-16(27)24-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11H2,1-3H3/p+1
InChIKeyOMFUTKCDDBAYPS-UHFFFAOYSA-O
XLogP2.59
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 73450454
N-(4-acetylphenyl)-2-[(1,3-dimethyl-2,4-dioxo-7-thiophen-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 73329364
2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78352393
2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 135713676
2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 7145516
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7183983
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 22831107
2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7224452
N-naphthalen-1-yl-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585279
ethyl 2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387386
2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 4745060

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The IUPAC name of N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (CID 78314152) is N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2cccc3ccccc23)=N1.
What is the InChIKey of N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The InChIKey is OMFUTKCDDBAYPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N5O3S/c1-12-22-18-17(20(28)26(3)21(29)25(18)2)19(23-12)30-11-16(27)24-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11H2,1-3H3/p+1.
What are the key properties of N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 78314152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).