4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione

C22H22N6O6 — CID 23657517

IUPAC4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)C2CCCC3C(c4ccc([N+](=O)[O-])cc4)NC(=O)NC23N1
InChIInChI=1S/C22H22N6O6/c29-20-23-18(12-4-8-14(9-5-12)27(31)32)16-2-1-3-17-19(24-21(30)26-22(16,17)25-20)13-6-10-15(11-7-13)28(33)34/h4-11,16-19H,1-3H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyIFLJLYAUKSKRFJ-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.02
Rot. Bonds4

About 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione

4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione (PubChem CID 23657517) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione.

Molecular Properties

Compound Name4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione
PubChem CID23657517
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)C2CCCC3C(c4ccc([N+](=O)[O-])cc4)NC(=O)NC23N1
InChIInChI=1S/C22H22N6O6/c29-20-23-18(12-4-8-14(9-5-12)27(31)32)16-2-1-3-17-19(24-21(30)26-22(16,17)25-20)13-6-10-15(11-7-13)28(33)34/h4-11,16-19H,1-3H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyIFLJLYAUKSKRFJ-UHFFFAOYSA-N
XLogP3.02
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.02
H-Bond Donors ≤ 54
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'}

Analyze 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione with MolForge

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Related Compounds

(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4582541
(4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7722073
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione?
The IUPAC name of 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione (CID 23657517) is 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione.
What is the SMILES notation for 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione?
The canonical SMILES for 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione is O=C1NC(c2ccc([N+](=O)[O-])cc2)C2CCCC3C(c4ccc([N+](=O)[O-])cc4)NC(=O)NC23N1.
What is the InChIKey of 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione?
The InChIKey is IFLJLYAUKSKRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6/c29-20-23-18(12-4-8-14(9-5-12)27(31)32)16-2-1-3-17-19(24-21(30)26-22(16,17)25-20)13-6-10-15(11-7-13)28(33)34/h4-11,16-19H,1-3H2,(H2,23,25,29)(H2,24,26,30).
What are the key properties of 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione?
4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione has a molecular weight of 466.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione is sourced from PubChem (CID 23657517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).