(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C19H18N4O5 — CID 2196562

IUPAC(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)C1
InChIInChI=1S/C19H18N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(6-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-7,13-14H,8H2,1-2H3,(H3,20,21,22,25,26)/t13-,14-/m1/s1
InChIKeyKOMYYYPSVHLTQD-ZIAGYGMSSA-N
MW382.38 g/mol
LogP2.03
Rot. Bonds2

About (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 2196562) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID2196562
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)C1
InChIInChI=1S/C19H18N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(6-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-7,13-14H,8H2,1-2H3,(H3,20,21,22,25,26)/t13-,14-/m1/s1
InChIKeyKOMYYYPSVHLTQD-ZIAGYGMSSA-N
XLogP2.03
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 ≤ 52.03
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

5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2349396
9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 44623462
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533412
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533413
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175073464
(5S)-5-(3-nitrophenyl)-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidine-2,4-dione
CID 7039250
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
CID 3522934

Frequently Asked Questions

What is the IUPAC name of (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 2196562) is (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)C1.
What is the InChIKey of (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is KOMYYYPSVHLTQD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(6-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-7,13-14H,8H2,1-2H3,(H3,20,21,22,25,26)/t13-,14-/m1/s1.
What are the key properties of (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 382.38 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 2196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).