2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one

C10H8N4O3 — CID 135454026

IUPAC2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1
InChIInChI=1S/C10H8N4O3/c11-10-12-8(5-9(15)13-10)6-1-3-7(4-2-6)14(16)17/h1-5H,(H3,11,12,13,15)
InChIKeyVDRSFDCFYUIRKG-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.93
Rot. Bonds2

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

2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 135454026) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID135454026
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1
InChIInChI=1S/C10H8N4O3/c11-10-12-8(5-9(15)13-10)6-1-3-7(4-2-6)14(16)17/h1-5H,(H3,11,12,13,15)
InChIKeyVDRSFDCFYUIRKG-UHFFFAOYSA-N
XLogP0.93
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-Nitro-6-[2-(4-nitro-phenyl)-vinyl]-1H-pyrimidine-2,4-dione
CID 5758421
5-Nitro-6-[2-(3-nitro-phenyl)-vinyl]-1H-pyrimidine-2,4-dione
CID 5758422
N-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)phenyl]acetamide
CID 136245108
6-(4-Nitrobenzyl)pyrimidine-2,4(1h,3h)-dione
CID 266415
6-[(4-nitrophenyl)methylamino]-1H-pyrimidine-2,4-dione
CID 309798
4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402762
2-Amino-5-nitroso-6-(4-toluidino)-4-pyrimidinol
CID 135408648
2-Amino-5-chloro-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480633
2-Amino-5-iodo-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480634
3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838128
N,N-dimethyl-N'-[4-methyl-1-(4-nitrobenzyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]iminoformamide
CID 9625754
4-Imidazolidinone, 2-acetylimino-1-methyl-5-(p-nitrobenzylidene)-
CID 6435298

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one (CID 135454026) is 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one is Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is VDRSFDCFYUIRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c11-10-12-8(5-9(15)13-10)6-1-3-7(4-2-6)14(16)17/h1-5H,(H3,11,12,13,15).
What are the key properties of 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 232.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135454026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).