N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H18ClN5O2S — CID 50841083

IUPACN-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2ncc3c(SCC(=O)Nc4cc(Cl)ccc4C)ncnc3n2)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-13-3-6-15(23)9-18(13)27-19(29)11-31-22-17-10-24-20(28-21(17)25-12-26-22)14-4-7-16(30-2)8-5-14/h3-10,12H,11H2,1-2H3,(H,27,29)
InChIKeyVWUIKWOLUXMMTG-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.79
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 50841083) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID50841083
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2ncc3c(SCC(=O)Nc4cc(Cl)ccc4C)ncnc3n2)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-13-3-6-15(23)9-18(13)27-19(29)11-31-22-17-10-24-20(28-21(17)25-12-26-22)14-4-7-16(30-2)8-5-14/h3-10,12H,11H2,1-2H3,(H,27,29)
InChIKeyVWUIKWOLUXMMTG-UHFFFAOYSA-N
XLogP4.79
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 50841064
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453039
N-(5-chloro-2-methylphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383839
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 34883337
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
N-(5-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20942006
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 27536895
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3131982
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640143
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 50841083) is N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2ncc3c(SCC(=O)Nc4cc(Cl)ccc4C)ncnc3n2)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is VWUIKWOLUXMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-13-3-6-15(23)9-18(13)27-19(29)11-31-22-17-10-24-20(28-21(17)25-12-26-22)14-4-7-16(30-2)8-5-14/h3-10,12H,11H2,1-2H3,(H,27,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 451.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 50841083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).