2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide

C20H24N5O3S+ — CID 78460016

IUPAC2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2)=N1
InChIInChI=1S/C20H23N5O3S/c1-12(2)10-14-22-17-16(19(27)25(4)20(28)24(17)3)18(23-14)29-11-15(26)21-13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/p+1
InChIKeyKURINIPZHDOHSN-UHFFFAOYSA-O
MW414.51 g/mol
LogP2.46
Rot. Bonds5

About 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide

2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide (PubChem CID 78460016) has the molecular formula C20H24N5O3S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide
PubChem CID78460016
Molecular FormulaC20H24N5O3S+
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2)=N1
InChIInChI=1S/C20H23N5O3S/c1-12(2)10-14-22-17-16(19(27)25(4)20(28)24(17)3)18(23-14)29-11-15(26)21-13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/p+1
InChIKeyKURINIPZHDOHSN-UHFFFAOYSA-O
XLogP2.46
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.46
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

5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
CID 73450946
2-[(1,3-dimethyl-2,4-dioxo-7-thiophen-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 78344963
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-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 74513021
2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 74513221
2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 73450964
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
CID 78304276
1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
CID 74513150

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide (CID 78460016) is 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide is CC(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2)=N1.
What is the InChIKey of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is KURINIPZHDOHSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5O3S/c1-12(2)10-14-22-17-16(19(27)25(4)20(28)24(17)3)18(23-14)29-11-15(26)21-13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/p+1.
What are the key properties of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide?
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 414.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 78460016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).