4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine

C15H15ClN4O3 — CID 23489271

IUPAC4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN4O3/c1-10-8-11(4-5-12(10)16)23-15-13(20(21)22)14(17-9-18-15)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOYXVIGBFYSQMOY-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine

4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine (PubChem CID 23489271) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
PubChem CID23489271
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN4O3/c1-10-8-11(4-5-12(10)16)23-15-13(20(21)22)14(17-9-18-15)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOYXVIGBFYSQMOY-UHFFFAOYSA-N
XLogP3.74
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.74
H-Bond Donors ≤ 50
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'}

Analyze 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-(4-chloro-3-methylphenoxy)-6-(4-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140371
4-(4-chloro-3-methylphenoxy)-6-(3-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140034
4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
CID 69048989
ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153249

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine (CID 23489271) is 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine is Cc1cc(Oc2ncnc(N3CCCC3)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is OYXVIGBFYSQMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-10-8-11(4-5-12(10)16)23-15-13(20(21)22)14(17-9-18-15)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine?
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 334.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 23489271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).