2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide

C24H25N3O2S — CID 4870648

IUPAC2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C24H25N3O2S/c1-16-9-11-17(12-10-16)22-26-20-13-24(2,3)29-14-19(20)23(27-22)30-15-21(28)25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,25,28)
InChIKeyJPRSGBBUFFFAIQ-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.03
Rot. Bonds5

About 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide

2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4870648) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
PubChem CID4870648
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C24H25N3O2S/c1-16-9-11-17(12-10-16)22-26-20-13-24(2,3)29-14-19(20)23(27-22)30-15-21(28)25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,25,28)
InChIKeyJPRSGBBUFFFAIQ-UHFFFAOYSA-N
XLogP5.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4907783
N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4518513
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1251131
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
2-[(12,12-dimethyl-5-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 3696095
N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4912131
7,7-dimethyl-2-(4-methylphenyl)-4-propylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4905633
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 4905660
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4871382
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123

Frequently Asked Questions

What is the IUPAC name of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide (CID 4870648) is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)COC(C)(C)C3)cc1.
What is the InChIKey of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is JPRSGBBUFFFAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16-9-11-17(12-10-16)22-26-20-13-24(2,3)29-14-19(20)23(27-22)30-15-21(28)25-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,25,28).
What are the key properties of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 419.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4870648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).