(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C19H18N4O5 — CID 40540744

IUPAC(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5/c1-19(2)7-10-14(12(24)8-19)13(9-5-3-4-6-11(9)23(27)28)15-16(20-10)21-18(26)22-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,25,26)/t13-/m0/s1
InChIKeyUPRPJLMMMKUZEC-ZDUSSCGKSA-N
MW382.38 g/mol
LogP2.17
Rot. Bonds2

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

(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 40540744) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID40540744
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5/c1-19(2)7-10-14(12(24)8-19)13(9-5-3-4-6-11(9)23(27)28)15-16(20-10)21-18(26)22-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,25,26)/t13-/m0/s1
InChIKeyUPRPJLMMMKUZEC-ZDUSSCGKSA-N
XLogP2.17
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3720230
8,8-dimethyl-5-(5-nitrofuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 5236074
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809335
2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135418845
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1085042

Frequently Asked Questions

What is the IUPAC name of (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 40540744) is (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is UPRPJLMMMKUZEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-19(2)7-10-14(12(24)8-19)13(9-5-3-4-6-11(9)23(27)28)15-16(20-10)21-18(26)22-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,25,26)/t13-/m0/s1.
What are the key properties of (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 382.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 40540744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).