(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C28H30N4O3 — CID 27638532

IUPAC(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C28H30N4O3/c1-4-32(17-18-9-6-5-7-10-18)20-15-13-19(14-16-20)23-24-21(11-8-12-22(24)33)29-26-25(23)27(34)31(3)28(35)30(26)2/h5-7,9-10,13-16,23,29H,4,8,11-12,17H2,1-3H3/t23-/m0/s1
InChIKeyHSNHINDYBWJNGY-QHCPKHFHSA-N
MW470.57 g/mol
LogP3.67
Rot. Bonds5

About (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 27638532) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID27638532
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C28H30N4O3/c1-4-32(17-18-9-6-5-7-10-18)20-15-13-19(14-16-20)23-24-21(11-8-12-22(24)33)29-26-25(23)27(34)31(3)28(35)30(26)2/h5-7,9-10,13-16,23,29H,4,8,11-12,17H2,1-3H3/t23-/m0/s1
InChIKeyHSNHINDYBWJNGY-QHCPKHFHSA-N
XLogP3.67
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

(5R)-1,3-dimethyl-5-(4-methylphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7186596
5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045351
4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7165569
methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 3422510
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633
(5R)-1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27544078
(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27544082
17-[4-(diethylamino)phenyl]-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 135393838
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
5-[4-(diethylamino)phenyl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659227
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 27638532) is (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is HSNHINDYBWJNGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-32(17-18-9-6-5-7-10-18)20-15-13-19(14-16-20)23-24-21(11-8-12-22(24)33)29-26-25(23)27(34)31(3)28(35)30(26)2/h5-7,9-10,13-16,23,29H,4,8,11-12,17H2,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 470.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 27638532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).