4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one

C16H10N4O5 — CID 630860

IUPAC4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C16H10N4O5/c21-16-17-14(10-1-5-12(6-2-10)19(22)23)9-15(18-16)11-3-7-13(8-4-11)20(24)25/h1-9H,(H,17,18,21)
InChIKeyGRGNHAMPANRYGE-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.92
Rot. Bonds4

About 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one

4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one (PubChem CID 630860) has the molecular formula C16H10N4O5 and a molecular weight of 338.28 g/mol. Its IUPAC name is 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
PubChem CID630860
Molecular FormulaC16H10N4O5
Molecular Weight338.28 g/mol
Exact Mass338.07
IUPAC Name4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C16H10N4O5/c21-16-17-14(10-1-5-12(6-2-10)19(22)23)9-15(18-16)11-3-7-13(8-4-11)20(24)25/h1-9H,(H,17,18,21)
InChIKeyGRGNHAMPANRYGE-UHFFFAOYSA-N
XLogP2.92
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 135421478
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
4-amino-5-(4-methoxyphenyl)-7-(4-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-2-one
CID 10452915
ethyl 2-[3-[4-(4-nitrophenyl)-2-oxo-1H-pyrimidin-6-yl]indol-1-yl]acetate
CID 154926524
2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1113030
5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780980
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
CID 15534182
6-(4-nitrophenyl)-1H-pyridin-2-one
CID 122200181

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one?
The IUPAC name of 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one (CID 630860) is 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one is O=c1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one?
The InChIKey is GRGNHAMPANRYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O5/c21-16-17-14(10-1-5-12(6-2-10)19(22)23)9-15(18-16)11-3-7-13(8-4-11)20(24)25/h1-9H,(H,17,18,21).
What are the key properties of 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one?
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one has a molecular weight of 338.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).