6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine

C9H12F2N4O3 — CID 82008983

IUPAC6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O3/c1-2-3-12-8-7(15(16)17)9(14-5-13-8)18-4-6(10)11/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyMGCAQVFOJBEEIJ-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.85
Rot. Bonds7

About 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine

6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 82008983) has the molecular formula C9H12F2N4O3 and a molecular weight of 262.22 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID82008983
Molecular FormulaC9H12F2N4O3
Molecular Weight262.22 g/mol
Exact Mass262.09
IUPAC Name6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O3/c1-2-3-12-8-7(15(16)17)9(14-5-13-8)18-4-6(10)11/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyMGCAQVFOJBEEIJ-UHFFFAOYSA-N
XLogP1.85
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.85
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

5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 106598671
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine (CID 82008983) is 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(OCC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is MGCAQVFOJBEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O3/c1-2-3-12-8-7(15(16)17)9(14-5-13-8)18-4-6(10)11/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine?
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 262.22 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 82008983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).