(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one

C15H19N3O3 — CID 58082851

IUPAC(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one
SMILESCC1=N[C@](C)(c2cccc([N+](=O)[O-])c2)C(C)(C)C(=O)N1C
InChIInChI=1S/C15H19N3O3/c1-10-16-15(4,14(2,3)13(19)17(10)5)11-7-6-8-12(9-11)18(20)21/h6-9H,1-5H3/t15-/m1/s1
InChIKeyKCHASPHHBGNKDL-OAHLLOKOSA-N
MW289.33 g/mol
LogP2.73
Rot. Bonds2

About (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one

(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one (PubChem CID 58082851) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one
PubChem CID58082851
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one
SMILESCC1=N[C@](C)(c2cccc([N+](=O)[O-])c2)C(C)(C)C(=O)N1C
InChIInChI=1S/C15H19N3O3/c1-10-16-15(4,14(2,3)13(19)17(10)5)11-7-6-8-12(9-11)18(20)21/h6-9H,1-5H3/t15-/m1/s1
InChIKeyKCHASPHHBGNKDL-OAHLLOKOSA-N
XLogP2.73
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.73
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

1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
N,N-dimethyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075598
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356
1-methyl-3-nitrobenzene
CID 7422
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
N-methyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 43075515

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one?
The IUPAC name of (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one (CID 58082851) is (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one.
What is the SMILES notation for (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one?
The canonical SMILES for (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one is CC1=N[C@](C)(c2cccc([N+](=O)[O-])c2)C(C)(C)C(=O)N1C.
What is the InChIKey of (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one?
The InChIKey is KCHASPHHBGNKDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-16-15(4,14(2,3)13(19)17(10)5)11-7-6-8-12(9-11)18(20)21/h6-9H,1-5H3/t15-/m1/s1.
What are the key properties of (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one?
(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one has a molecular weight of 289.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one is sourced from PubChem (CID 58082851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).