5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C24H30N4O2S — CID 135534955

IUPAC5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCN(CC)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H30N4O2S/c1-5-28(6-2)16-12-10-15(11-13-16)19-20-17(8-7-9-18(20)29)25-22-21(19)23(30)27-24(26-22)31-14(3)4/h10-14,19H,5-9H2,1-4H3,(H2,25,26,27,30)
InChIKeyXFMMHJSMKHCOCN-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.68
Rot. Bonds6

About 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135534955) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135534955
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCN(CC)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H30N4O2S/c1-5-28(6-2)16-12-10-15(11-13-16)19-20-17(8-7-9-18(20)29)25-22-21(19)23(30)27-24(26-22)31-14(3)4/h10-14,19H,5-9H2,1-4H3,(H2,25,26,27,30)
InChIKeyXFMMHJSMKHCOCN-UHFFFAOYSA-N
XLogP4.68
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-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-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405522
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(4-chlorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135556809
(5R)-2-[(2R)-butan-2-yl]sulfanyl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768469
5-[4-(diethylamino)phenyl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659227
2-butan-2-ylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405499
(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768404
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135721271
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5S)-5-(4-ethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747777

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135534955) is 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCN(CC)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is XFMMHJSMKHCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-28(6-2)16-12-10-15(11-13-16)19-20-17(8-7-9-18(20)29)25-22-21(19)23(30)27-24(26-22)31-14(3)4/h10-14,19H,5-9H2,1-4H3,(H2,25,26,27,30).
What are the key properties of 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 438.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).