N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H28N4O2S — CID 135546912

IUPACN-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(CN2CCc3nc(SCC(=O)Nc4cccc(C)c4C)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-7-9-19(10-8-16)13-29-12-11-22-20(14-29)24(31)28-25(27-22)32-15-23(30)26-21-6-4-5-17(2)18(21)3/h4-10H,11-15H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyKSOPTQQTIBHVAY-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.98
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135546912) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135546912
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(CN2CCc3nc(SCC(=O)Nc4cccc(C)c4C)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-7-9-19(10-8-16)13-29-12-11-22-20(14-29)24(31)28-25(27-22)32-15-23(30)26-21-6-4-5-17(2)18(21)3/h4-10H,11-15H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyKSOPTQQTIBHVAY-UHFFFAOYSA-N
XLogP3.98
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135546912) is N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(CN2CCc3nc(SCC(=O)Nc4cccc(C)c4C)[nH]c(=O)c3C2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KSOPTQQTIBHVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-7-9-19(10-8-16)13-29-12-11-22-20(14-29)24(31)28-25(27-22)32-15-23(30)26-21-6-4-5-17(2)18(21)3/h4-10H,11-15H2,1-3H3,(H,26,30)(H,27,28,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135546912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).