N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C23H33N7O3S — CID 24568174

IUPACN-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCCCCc1nc(SCC(=O)Nc2cc(C)nn2C)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C23H33N7O3S/c1-6-8-9-10-11-16-24-20-19(22(32)28(4)23(33)30(20)12-7-2)21(25-16)34-14-18(31)26-17-13-15(3)27-29(17)5/h13H,6-12,14H2,1-5H3,(H,26,31)
InChIKeyXFIGZDFQUDXVHX-UHFFFAOYSA-N
MW487.63 g/mol
LogP2.80
Rot. Bonds11

About N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 24568174) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID24568174
Molecular FormulaC23H33N7O3S
Molecular Weight487.63 g/mol
Exact Mass487.24
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCCCCc1nc(SCC(=O)Nc2cc(C)nn2C)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C23H33N7O3S/c1-6-8-9-10-11-16-24-20-19(22(32)28(4)23(33)30(20)12-7-2)21(25-16)34-14-18(31)26-17-13-15(3)27-29(17)5/h13H,6-12,14H2,1-5H3,(H,26,31)
InChIKeyXFIGZDFQUDXVHX-UHFFFAOYSA-N
XLogP2.80
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 24568174) is N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CCCCCCc1nc(SCC(=O)Nc2cc(C)nn2C)c2c(=O)n(C)c(=O)n(CCC)c2n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is XFIGZDFQUDXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3S/c1-6-8-9-10-11-16-24-20-19(22(32)28(4)23(33)30(20)12-7-2)21(25-16)34-14-18(31)26-17-13-15(3)27-29(17)5/h13H,6-12,14H2,1-5H3,(H,26,31).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 487.63 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 24568174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).