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

C25H32N4O2S — CID 135405522

IUPAC2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(N(CC)CC)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H32N4O2S/c1-5-15(4)32-25-27-23-22(24(31)28-25)20(21-18(26-23)9-8-10-19(21)30)16-11-13-17(14-12-16)29(6-2)7-3/h11-15,20H,5-10H2,1-4H3,(H2,26,27,28,31)
InChIKeyUVIQCAHCMMXCKS-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.07
Rot. Bonds7

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

2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405522) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405522
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(N(CC)CC)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H32N4O2S/c1-5-15(4)32-25-27-23-22(24(31)28-25)20(21-18(26-23)9-8-10-19(21)30)16-11-13-17(14-12-16)29(6-2)7-3/h11-15,20H,5-10H2,1-4H3,(H2,26,27,28,31)
InChIKeyUVIQCAHCMMXCKS-UHFFFAOYSA-N
XLogP5.07
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534955
(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
2-butan-2-ylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405499
2-butan-2-ylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405509
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136754984
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-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405567
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135405522) is 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(N(CC)CC)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is UVIQCAHCMMXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-5-15(4)32-25-27-23-22(24(31)28-25)20(21-18(26-23)9-8-10-19(21)30)16-11-13-17(14-12-16)29(6-2)7-3/h11-15,20H,5-10H2,1-4H3,(H2,26,27,28,31).
What are the key properties of 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 452.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).