5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine

C14H16N4O3 — CID 80844165

IUPAC5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-2-8-15-13-12(18(19)20)14(17-10-16-13)21-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17)
InChIKeyINCLBMRWUDCGCZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.79
Rot. Bonds7

About 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine

5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine (PubChem CID 80844165) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
PubChem CID80844165
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-2-8-15-13-12(18(19)20)14(17-10-16-13)21-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17)
InChIKeyINCLBMRWUDCGCZ-UHFFFAOYSA-N
XLogP2.79
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.79
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-6-N-propylpyrimidine-4,6-diamine
CID 23487265
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
5-nitro-6-phenylmethoxy-N-propylpyridin-2-amine
CID 80845026
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide
CID 121390701
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80873175

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine?
The IUPAC name of 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine (CID 80844165) is 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine is CCCNc1ncnc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine?
The InChIKey is INCLBMRWUDCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-8-15-13-12(18(19)20)14(17-10-16-13)21-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17).
What are the key properties of 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine?
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80844165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).