2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C19H19N5O4 — CID 135431588

IUPAC2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O4/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(6-4-9)24(27)28)15-16(21-11)22-18(20)23-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,20,21,22,23,26)
InChIKeyJCMALSYZLMWWOQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.46
Rot. Bonds2

About 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135431588) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135431588
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O4/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(6-4-9)24(27)28)15-16(21-11)22-18(20)23-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,20,21,22,23,26)
InChIKeyJCMALSYZLMWWOQ-UHFFFAOYSA-N
XLogP2.46
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3,3,6,6-Tetramethyl-9-(4-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 376365
7,7-Dimethyl-2-phenyl-4-(4-nitrophenyl)-1,4,5,6,7,8-hexahydroquinoline-5-one
CID 46906758
15-Amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
CID 51031175
3,8,8-Trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51033060
5,5-Dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
CID 51033362
5,5,13-Trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
CID 51033363
15-Amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
CID 51033364
8,8-dimethyl-2-(methylsulfanyl)-5-(4-nitrophenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 135440930
2-hydrazinyl-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136030627
3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838128
2,8-Bis-methylsulfanyl-5-(4-nitro-phenyl)-5H-pyrano[2,3-d
CID 493436
11,12-Dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one
CID 53323597

Frequently Asked Questions

What is the IUPAC name of 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135431588) is 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is JCMALSYZLMWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(6-4-9)24(27)28)15-16(21-11)22-18(20)23-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,20,21,22,23,26).
What are the key properties of 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 381.39 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135431588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).