methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate

C24H27N5O4 — CID 10321485

IUPACmethyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(CCNCCN(C)C)nc(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O4/c1-28(2)15-14-25-13-12-20-21(24(30)33-3)22(18-10-7-11-19(16-18)29(31)32)27-23(26-20)17-8-5-4-6-9-17/h4-11,16,25H,12-15H2,1-3H3
InChIKeyPGKIECNXNTVJCJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.20
Rot. Bonds10

About methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate

methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 10321485) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
PubChem CID10321485
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Namemethyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(CCNCCN(C)C)nc(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O4/c1-28(2)15-14-25-13-12-20-21(24(30)33-3)22(18-10-7-11-19(16-18)29(31)32)27-23(26-20)17-8-5-4-6-9-17/h4-11,16,25H,12-15H2,1-3H3
InChIKeyPGKIECNXNTVJCJ-UHFFFAOYSA-N
XLogP3.20
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
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
but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 70354028
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
CID 70457279
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine
CID 70419724

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate (CID 10321485) is methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate is COC(=O)c1c(CCNCCN(C)C)nc(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is PGKIECNXNTVJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-28(2)15-14-25-13-12-20-21(24(30)33-3)22(18-10-7-11-19(16-18)29(31)32)27-23(26-20)17-8-5-4-6-9-17/h4-11,16,25H,12-15H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 10321485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).