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

C23H23FN4O2S — CID 135631318

IUPAC2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C23H23FN4O2S/c1-15-2-8-18(9-3-15)25-21(29)14-31-23-26-20-10-11-28(13-19(20)22(30)27-23)12-16-4-6-17(24)7-5-16/h2-9H,10-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyZTYYIBBXAOBVER-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.51
Rot. Bonds6

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

2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 135631318) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID135631318
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C23H23FN4O2S/c1-15-2-8-18(9-3-15)25-21(29)14-31-23-26-20-10-11-28(13-19(20)22(30)27-23)12-16-4-6-17(24)7-5-16/h2-9H,10-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyZTYYIBBXAOBVER-UHFFFAOYSA-N
XLogP3.51
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135810191
N-(3-chloro-4-methylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135754156
N-(2,3-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631377
N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631349
2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952
N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631328
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135999067
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135999115
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631427
N-(1,3-benzodioxol-5-yl)-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135922222
2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135631250

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 135631318) is 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)cc1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZTYYIBBXAOBVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-15-2-8-18(9-3-15)25-21(29)14-31-23-26-20-10-11-28(13-19(20)22(30)27-23)12-16-4-6-17(24)7-5-16/h2-9H,10-14H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135631318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).