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

C23H25N3O3S — CID 4905482

IUPAC2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)NCc4ccco4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-6-8-16(9-7-15)21-25-19-11-23(2,3)29-13-18(19)22(26-21)30-14-20(27)24-12-17-5-4-10-28-17/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyHVHPXFQMDPMDJA-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.30
Rot. Bonds6

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

2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4905482) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID4905482
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)NCc4ccco4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-6-8-16(9-7-15)21-25-19-11-23(2,3)29-13-18(19)22(26-21)30-14-20(27)24-12-17-5-4-10-28-17/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyHVHPXFQMDPMDJA-UHFFFAOYSA-N
XLogP4.30
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 4905482) is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-c2nc3c(c(SCC(=O)NCc4ccco4)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-(furan-2-ylmethyl)acetamide?
The InChIKey is HVHPXFQMDPMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-6-8-16(9-7-15)21-25-19-11-23(2,3)29-13-18(19)22(26-21)30-14-20(27)24-12-17-5-4-10-28-17/h4-10H,11-14H2,1-3H3,(H,24,27).
What are the key properties of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4905482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).