4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine

C12H12N4O3 — CID 121013586

IUPAC4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
SMILESCCOc1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-2-19-11-10(16(17)18)8-13-12(15-11)14-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyLHBIYENHBLCISG-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.53
Rot. Bonds5

About 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine

4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine (PubChem CID 121013586) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
PubChem CID121013586
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
SMILESCCOc1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-2-19-11-10(16(17)18)8-13-12(15-11)14-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyLHBIYENHBLCISG-UHFFFAOYSA-N
XLogP2.53
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.53
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

4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
4-ethoxy-N-phenylquinazolin-2-amine
CID 134868632
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
CID 21081000
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
2-ethoxy-3-nitro-1,8-naphthyridine
CID 12857736
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine
CID 156788527
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine (CID 121013586) is 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine is CCOc1nc(Nc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine?
The InChIKey is LHBIYENHBLCISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-11-10(16(17)18)8-13-12(15-11)14-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine?
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine has a molecular weight of 260.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 121013586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).