N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C21H31N5O5S2 — CID 40834205

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc(CC(C)C)nc21
InChIInChI=1S/C21H31N5O5S2/c1-6-8-26-18-17(20(28)25(5)21(26)29)19(23-15(22-18)10-13(2)3)32-11-16(27)24(4)14-7-9-33(30,31)12-14/h13-14H,6-12H2,1-5H3/t14-/m1/s1
InChIKeyYGHUSRUWLGYFJU-CQSZACIVSA-N
MW497.64 g/mol
LogP0.84
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 40834205) has the molecular formula C21H31N5O5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID40834205
Molecular FormulaC21H31N5O5S2
Molecular Weight497.64 g/mol
Exact Mass497.18
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc(CC(C)C)nc21
InChIInChI=1S/C21H31N5O5S2/c1-6-8-26-18-17(20(28)25(5)21(26)29)19(23-15(22-18)10-13(2)3)32-11-16(27)24(4)14-7-9-33(30,31)12-14/h13-14H,6-12H2,1-5H3/t14-/m1/s1
InChIKeyYGHUSRUWLGYFJU-CQSZACIVSA-N
XLogP0.84
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121
3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 39964317
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903359
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629878
ethyl 4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2550998
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40858611
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2475650

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 40834205) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc(CC(C)C)nc21.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is YGHUSRUWLGYFJU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N5O5S2/c1-6-8-26-18-17(20(28)25(5)21(26)29)19(23-15(22-18)10-13(2)3)32-11-16(27)24(4)14-7-9-33(30,31)12-14/h13-14H,6-12H2,1-5H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 497.64 g/mol, XLogP of 0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 40834205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).