5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H25N5O3S — CID 5310261

IUPAC5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H25N5O3S/c1-4-8-16-23-19-18(21(29)26(3)22(30)25(19)2)20(24-16)31-13-17(28)27-12-7-10-14-9-5-6-11-15(14)27/h5-6,9,11H,4,7-8,10,12-13H2,1-3H3
InChIKeyQCIMMUKYEVSJHV-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.05
Rot. Bonds5

About 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310261) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310261
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H25N5O3S/c1-4-8-16-23-19-18(21(29)26(3)22(30)25(19)2)20(24-16)31-13-17(28)27-12-7-10-14-9-5-6-11-15(14)27/h5-6,9,11H,4,7-8,10,12-13H2,1-3H3
InChIKeyQCIMMUKYEVSJHV-UHFFFAOYSA-N
XLogP2.05
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[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 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310261) is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QCIMMUKYEVSJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-8-16-23-19-18(21(29)26(3)22(30)25(19)2)20(24-16)31-13-17(28)27-12-7-10-14-9-5-6-11-15(14)27/h5-6,9,11H,4,7-8,10,12-13H2,1-3H3.
What are the key properties of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 439.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).