(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C25H29ClN4O3S — CID 136727475

IUPAC(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN4O3S/c1-25(2)13-17-20(18(31)14-25)19(15-3-5-16(26)6-4-15)21-22(27-17)28-24(29-23(21)32)34-12-9-30-7-10-33-11-8-30/h3-6,19H,7-14H2,1-2H3,(H2,27,28,29,32)/t19-/m1/s1
InChIKeyILTATAJUTJYZHB-LJQANCHMSA-N
MW501.05 g/mol
LogP4.05
Rot. Bonds5

About (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136727475) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136727475
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC Name(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN4O3S/c1-25(2)13-17-20(18(31)14-25)19(15-3-5-16(26)6-4-15)21-22(27-17)28-24(29-23(21)32)34-12-9-30-7-10-33-11-8-30/h3-6,19H,7-14H2,1-2H3,(H2,27,28,29,32)/t19-/m1/s1
InChIKeyILTATAJUTJYZHB-LJQANCHMSA-N
XLogP4.05
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136727468
(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
(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)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712427
(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
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
(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
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712405
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535079

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136727475) is (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ILTATAJUTJYZHB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-25(2)13-17-20(18(31)14-25)19(15-3-5-16(26)6-4-15)21-22(27-17)28-24(29-23(21)32)34-12-9-30-7-10-33-11-8-30/h3-6,19H,7-14H2,1-2H3,(H2,27,28,29,32)/t19-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 501.05 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136727475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).