4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine

C19H19N5O3 — CID 23482158

IUPAC4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O3/c1-22-8-10-23(11-9-22)18-17(24(25)26)19(21-13-20-18)27-16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyCPRQXAONZPYNAN-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.08
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine

4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine (PubChem CID 23482158) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
PubChem CID23482158
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O3/c1-22-8-10-23(11-9-22)18-17(24(25)26)19(21-13-20-18)27-16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyCPRQXAONZPYNAN-UHFFFAOYSA-N
XLogP3.08
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.08
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

4-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
CID 3340403
4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
CID 23857461
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine (CID 23482158) is 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine is CN1CCN(c2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The InChIKey is CPRQXAONZPYNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-22-8-10-23(11-9-22)18-17(24(25)26)19(21-13-20-18)27-16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine?
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine has a molecular weight of 365.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine is sourced from PubChem (CID 23482158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).