(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C24H30N4O2S — CID 135721271

IUPAC(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H30N4O2S/c1-6-28(7-2)15-10-8-14(9-11-15)18-19-16(12-24(3,4)13-17(19)29)25-21-20(18)22(30)27-23(26-21)31-5/h8-11,18H,6-7,12-13H2,1-5H3,(H2,25,26,27,30)/t18-/m0/s1
InChIKeyYVQRFMKFYRWTCI-SFHVURJKSA-N
MW438.60 g/mol
LogP4.54
Rot. Bonds5

About (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135721271) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135721271
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H30N4O2S/c1-6-28(7-2)15-10-8-14(9-11-15)18-19-16(12-24(3,4)13-17(19)29)25-21-20(18)22(30)27-23(26-21)31-5/h8-11,18H,6-7,12-13H2,1-5H3,(H2,25,26,27,30)/t18-/m0/s1
InChIKeyYVQRFMKFYRWTCI-SFHVURJKSA-N
XLogP4.54
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135507083
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
(5S)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712319
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
(5S)-5-[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772270
5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534955
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
8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135465028

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is YVQRFMKFYRWTCI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-6-28(7-2)15-10-8-14(9-11-15)18-19-16(12-24(3,4)13-17(19)29)25-21-20(18)22(30)27-23(26-21)31-5/h8-11,18H,6-7,12-13H2,1-5H3,(H2,25,26,27,30)/t18-/m0/s1.
What are the key properties of (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 438.60 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135721271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).