2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

C25H25N5O3S — CID 18561706

IUPAC2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-16-9-11-18(12-10-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-14-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,26,31)
InChIKeyFVQNGMCROLPHTN-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.45
Rot. Bonds7

About 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 18561706) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID18561706
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-16-9-11-18(12-10-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-14-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,26,31)
InChIKeyFVQNGMCROLPHTN-UHFFFAOYSA-N
XLogP2.45
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3421610
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
CID 7475859
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199561
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22581331
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 18561706) is 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is Cc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is FVQNGMCROLPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-16-9-11-18(12-10-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-14-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,26,31).
What are the key properties of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 18561706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).