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

C24H25FN4O2S — CID 135517183

IUPACN-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C24H25FN4O2S/c1-15-9-16(2)11-19(10-15)26-22(30)14-32-24-27-21-7-8-29(13-20(21)23(31)28-24)12-17-3-5-18(25)6-4-17/h3-6,9-11H,7-8,12-14H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyMPXFCCUWPPZNKR-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.81
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135517183) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135517183
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C24H25FN4O2S/c1-15-9-16(2)11-19(10-15)26-22(30)14-32-24-27-21-7-8-29(13-20(21)23(31)28-24)12-17-3-5-18(25)6-4-17/h3-6,9-11H,7-8,12-14H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyMPXFCCUWPPZNKR-UHFFFAOYSA-N
XLogP3.81
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135517183) is N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is MPXFCCUWPPZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-15-9-16(2)11-19(10-15)26-22(30)14-32-24-27-21-7-8-29(13-20(21)23(31)28-24)12-17-3-5-18(25)6-4-17/h3-6,9-11H,7-8,12-14H2,1-2H3,(H,26,30)(H,27,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135517183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).