1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

C16H21N5O4 — CID 66572942

IUPAC1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCN1CC2CN(C)C(=O)N(C)C2(c2cccc([N+](=O)[O-])c2)N(C)C1=O
InChIInChI=1S/C16H21N5O4/c1-17-9-12-10-18(2)15(23)20(4)16(12,19(3)14(17)22)11-6-5-7-13(8-11)21(24)25/h5-8,12H,9-10H2,1-4H3
InChIKeyOZVGZKLEQAPCGI-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.36
Rot. Bonds2

About 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 66572942) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID66572942
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCN1CC2CN(C)C(=O)N(C)C2(c2cccc([N+](=O)[O-])c2)N(C)C1=O
InChIInChI=1S/C16H21N5O4/c1-17-9-12-10-18(2)15(23)20(4)16(12,19(3)14(17)22)11-6-5-7-13(8-11)21(24)25/h5-8,12H,9-10H2,1-4H3
InChIKeyOZVGZKLEQAPCGI-UHFFFAOYSA-N
XLogP1.36
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one
CID 58082851
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201
6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 22141162
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141127
(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one
CID 91554881

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (CID 66572942) is 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is CN1CC2CN(C)C(=O)N(C)C2(c2cccc([N+](=O)[O-])c2)N(C)C1=O.
What is the InChIKey of 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is OZVGZKLEQAPCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-17-9-12-10-18(2)15(23)20(4)16(12,19(3)14(17)22)11-6-5-7-13(8-11)21(24)25/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 347.38 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 66572942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).