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

C25H28N4O3S — CID 135546909

IUPACN-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CN2CCc3nc(SCC(=O)Nc4cc(C)cc(C)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-16-10-17(2)12-19(11-16)26-23(30)15-33-25-27-22-8-9-29(14-21(22)24(31)28-25)13-18-4-6-20(32-3)7-5-18/h4-7,10-12H,8-9,13-15H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyBTSKSNIXNYHCLP-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.68
Rot. Bonds7

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

N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135546909) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135546909
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CN2CCc3nc(SCC(=O)Nc4cc(C)cc(C)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-16-10-17(2)12-19(11-16)26-23(30)15-33-25-27-22-8-9-29(14-21(22)24(31)28-25)13-18-4-6-20(32-3)7-5-18/h4-7,10-12H,8-9,13-15H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyBTSKSNIXNYHCLP-UHFFFAOYSA-N
XLogP3.68
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 78322970
2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
4-{[(2E)-3-allyl-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 981927
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918
N-(4-methoxyphenyl)-2-{[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 3239130
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 3623574
N-(2-methoxy-5-methylphenyl)-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4046983
N-(2-methoxyethyl)-2-[[3-[(4-methoxyphenyl)methyl]-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]acetamide
CID 11957191
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572158
N-(3,5-dimethylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135412537
2-[(4-methoxybenzyl)amino]-N-(2-methylphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135425040
N-(4-fluorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135425049

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135546909) is N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(CN2CCc3nc(SCC(=O)Nc4cc(C)cc(C)c4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is BTSKSNIXNYHCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-10-17(2)12-19(11-16)26-23(30)15-33-25-27-22-8-9-29(14-21(22)24(31)28-25)13-18-4-6-20(32-3)7-5-18/h4-7,10-12H,8-9,13-15H2,1-3H3,(H,26,30)(H,27,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135546909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).