7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C19H23N5O2S — CID 5310324

IUPAC7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)9-13-21-15-14(17(25)24(5)18(26)23(15)4)16(22-13)27-11-12-7-6-8-20-10-12/h6-8,10H,9,11H2,1-5H3
InChIKeyJRSSFTKXCHNVGQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.30
Rot. Bonds4

About 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310324) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310324
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)9-13-21-15-14(17(25)24(5)18(26)23(15)4)16(22-13)27-11-12-7-6-8-20-10-12/h6-8,10H,9,11H2,1-5H3
InChIKeyJRSSFTKXCHNVGQ-UHFFFAOYSA-N
XLogP2.30
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[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

7-cyclopentyl-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7162089
7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7086492
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 15993375
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16832487
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561650
7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110308
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522
5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110264
7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864622
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310324) is 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JRSSFTKXCHNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-19(2,3)9-13-21-15-14(17(25)24(5)18(26)23(15)4)16(22-13)27-11-12-7-6-8-20-10-12/h6-8,10H,9,11H2,1-5H3.
What are the key properties of 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 385.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).