N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C23H26N6O3S — CID 46821792

IUPACN-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(CC#N)cc3)nc(C(C)C)nc21
InChIInChI=1S/C23H26N6O3S/c1-5-12-29-20-18(22(31)28(4)23(29)32)21(27-19(26-20)14(2)3)33-13-17(30)25-16-8-6-15(7-9-16)10-11-24/h6-9,14H,5,10,12-13H2,1-4H3,(H,25,30)
InChIKeyJTICESYRRVGKRE-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.82
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 46821792) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID46821792
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(CC#N)cc3)nc(C(C)C)nc21
InChIInChI=1S/C23H26N6O3S/c1-5-12-29-20-18(22(31)28(4)23(29)32)21(27-19(26-20)14(2)3)33-13-17(30)25-16-8-6-15(7-9-16)10-11-24/h6-9,14H,5,10,12-13H2,1-4H3,(H,25,30)
InChIKeyJTICESYRRVGKRE-UHFFFAOYSA-N
XLogP2.82
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
CID 46623947
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
CID 55487575
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391658
N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4786772
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 55604277
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5310185
methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 40998040

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 46821792) is N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(CC#N)cc3)nc(C(C)C)nc21.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is JTICESYRRVGKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-5-12-29-20-18(22(31)28(4)23(29)32)21(27-19(26-20)14(2)3)33-13-17(30)25-16-8-6-15(7-9-16)10-11-24/h6-9,14H,5,10,12-13H2,1-4H3,(H,25,30).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 466.57 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 46821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).