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

C16H20N7O3S2+ — CID 78352393

IUPAC2-[(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
SMILESCCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2nnc(CC)s2)=N1
InChIInChI=1S/C16H19N7O3S2/c1-5-8-17-12-11(14(25)23(4)16(26)22(12)3)13(18-8)27-7-9(24)19-15-21-20-10(6-2)28-15/h11H,5-7H2,1-4H3/p+1
InChIKeyLJVPJNVAVSRZFG-UHFFFAOYSA-O
MW422.52 g/mol
LogP1.24
Rot. Bonds5

About 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

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 (PubChem CID 78352393) has the molecular formula C16H20N7O3S2+ and a molecular weight of 422.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID78352393
Molecular FormulaC16H20N7O3S2+
Molecular Weight422.52 g/mol
Exact Mass422.11
IUPAC Name2-[(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
SMILESCCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2nnc(CC)s2)=N1
InChIInChI=1S/C16H19N7O3S2/c1-5-8-17-12-11(14(25)23(4)16(26)22(12)3)13(18-8)27-7-9(24)19-15-21-20-10(6-2)28-15/h11H,5-7H2,1-4H3/p+1
InChIKeyLJVPJNVAVSRZFG-UHFFFAOYSA-O
XLogP1.24
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2231526
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-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 29179318
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
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135561818
3-(1,4-dimethyl-2,6-dioxo-5H-pyrimidin-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 74912540
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 4549395
2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19727096
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684850
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2237000
2-(6-acetamidopyridazin-3-yl)sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42138969
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242019

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2nnc(CC)s2)=N1.
What is the InChIKey of 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?
The InChIKey is LJVPJNVAVSRZFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N7O3S2/c1-5-8-17-12-11(14(25)23(4)16(26)22(12)3)13(18-8)27-7-9(24)19-15-21-20-10(6-2)28-15/h11H,5-7H2,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 422.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78352393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).