7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H16Cl2N4O2S — CID 40998167

IUPAC7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Cl)cc3Cl)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C18H16Cl2N4O2S/c1-23-15-13(17(25)24(2)18(23)26)16(22-14(21-15)9-3-4-9)27-8-10-5-6-11(19)7-12(10)20/h5-7,9H,3-4,8H2,1-2H3
InChIKeyFIHOZZYGOTYWOH-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.50
Rot. Bonds4

About 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40998167) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40998167
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC Name7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Cl)cc3Cl)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C18H16Cl2N4O2S/c1-23-15-13(17(25)24(2)18(23)26)16(22-14(21-15)9-3-4-9)27-8-10-5-6-11(19)7-12(10)20/h5-7,9H,3-4,8H2,1-2H3
InChIKeyFIHOZZYGOTYWOH-UHFFFAOYSA-N
XLogP3.50
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 40998167) is 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3ccc(Cl)cc3Cl)nc(C3CC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is FIHOZZYGOTYWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-23-15-13(17(25)24(2)18(23)26)16(22-14(21-15)9-3-4-9)27-8-10-5-6-11(19)7-12(10)20/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 423.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40998167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).