1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C17H21N5O5S — CID 73451069

IUPAC1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)CSC1NC(c2cccc([N+](=O)[O-])c2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H21N5O5S/c1-9(23)8-28-15-12-14(20(2)17(25)21(3)16(12)24)18-13(19-15)10-5-4-6-11(7-10)22(26)27/h4-7,12-15,18-19H,8H2,1-3H3
InChIKeyABGFPCVRSIJPBD-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.90
Rot. Bonds5

About 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73451069) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73451069
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)CSC1NC(c2cccc([N+](=O)[O-])c2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H21N5O5S/c1-9(23)8-28-15-12-14(20(2)17(25)21(3)16(12)24)18-13(19-15)10-5-4-6-11(7-10)22(26)27/h4-7,12-15,18-19H,8H2,1-3H3
InChIKeyABGFPCVRSIJPBD-UHFFFAOYSA-N
XLogP0.90
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 78447652
2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 73329311
1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 156589838
2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 73329317
N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 73329287
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 73328969
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione
CID 78256730
3-methyl-2-(3-nitrophenyl)-5-propan-2-ylimidazolidin-4-one
CID 83260322
1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 156590470
5-methyl-2-(3-nitrophenyl)-3-propylimidazolidin-4-one
CID 115282118

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73451069) is 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CC(=O)CSC1NC(c2cccc([N+](=O)[O-])c2)NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ABGFPCVRSIJPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-9(23)8-28-15-12-14(20(2)17(25)21(3)16(12)24)18-13(19-15)10-5-4-6-11(7-10)22(26)27/h4-7,12-15,18-19H,8H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxopropylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73451069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).