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

C25H27N3O3S — CID 4907783

IUPAC2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)COC(C)(C)C3)c1
InChIInChI=1S/C25H27N3O3S/c1-16-8-10-18(11-9-16)26-22(29)15-32-24-20-14-31-25(2,3)13-21(20)27-23(28-24)17-6-5-7-19(12-17)30-4/h5-12H,13-15H2,1-4H3,(H,26,29)
InChIKeyAYIDXJRDSBZSBL-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.04
Rot. Bonds6

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

2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 4907783) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID4907783
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)COC(C)(C)C3)c1
InChIInChI=1S/C25H27N3O3S/c1-16-8-10-18(11-9-16)26-22(29)15-32-24-20-14-31-25(2,3)13-21(20)27-23(28-24)17-6-5-7-19(12-17)30-4/h5-12H,13-15H2,1-4H3,(H,26,29)
InChIKeyAYIDXJRDSBZSBL-UHFFFAOYSA-N
XLogP5.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4912131
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1251131
2-(3-methoxyphenyl)-7,7-dimethyl-4-methylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4903472
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4518513
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
4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4871382
7,7-dimethyl-2-(4-methylphenyl)-4-propylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4905633
2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4910761
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 4905660
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(4-methylphenyl)acetamide
CID 16878981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 4907783) is 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1cccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)COC(C)(C)C3)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is AYIDXJRDSBZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-16-8-10-18(11-9-16)26-22(29)15-32-24-20-14-31-25(2,3)13-21(20)27-23(28-24)17-6-5-7-19(12-17)30-4/h5-12H,13-15H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4907783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).