4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine

C24H27N5O2 — CID 70457279

IUPAC4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CCN1CCN(C)CC1
InChIInChI=1S/C24H27N5O2/c1-18-22(11-12-28-15-13-27(2)14-16-28)23(20-9-6-10-21(17-20)29(30)31)26-24(25-18)19-7-4-3-5-8-19/h3-10,17H,11-16H2,1-2H3
InChIKeyHAQDNGVYOZNCPO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.82
Rot. Bonds6

About 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine

4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine (PubChem CID 70457279) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
PubChem CID70457279
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CCN1CCN(C)CC1
InChIInChI=1S/C24H27N5O2/c1-18-22(11-12-28-15-13-27(2)14-16-28)23(20-9-6-10-21(17-20)29(30)31)26-24(25-18)19-7-4-3-5-8-19/h3-10,17H,11-16H2,1-2H3
InChIKeyHAQDNGVYOZNCPO-UHFFFAOYSA-N
XLogP3.82
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.82
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'}

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Related Compounds

1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine
CID 70419724
N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
CID 10319811
but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 70354446
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
CID 171509282
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 10321485
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine?
The IUPAC name of 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine (CID 70457279) is 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine is Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CCN1CCN(C)CC1.
What is the InChIKey of 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine?
The InChIKey is HAQDNGVYOZNCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18-22(11-12-28-15-13-27(2)14-16-28)23(20-9-6-10-21(17-20)29(30)31)26-24(25-18)19-7-4-3-5-8-19/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine?
4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine has a molecular weight of 417.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine is sourced from PubChem (CID 70457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).