4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine

C15H16N4O4 — CID 23489310

IUPAC4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-15-13(19(20)21)14(16-10-17-15)18-8-2-3-9-18/h4-7,10H,2-3,8-9H2,1H3
InChIKeyCGEGFWBCPUYLRV-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.79
Rot. Bonds5

About 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine

4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine (PubChem CID 23489310) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
PubChem CID23489310
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-15-13(19(20)21)14(16-10-17-15)18-8-2-3-9-18/h4-7,10H,2-3,8-9H2,1H3
InChIKeyCGEGFWBCPUYLRV-UHFFFAOYSA-N
XLogP2.79
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
CID 69048989
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
CID 22539179
N-[2-(4-methoxyphenoxy)ethyl]-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141291947
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine (CID 23489310) is 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine is COc1ccc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is CGEGFWBCPUYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-15-13(19(20)21)14(16-10-17-15)18-8-2-3-9-18/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 316.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 23489310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).