1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine

C23H27N5O2 — CID 70419724

IUPAC1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CN(C)CC(C)(C)N
InChIInChI=1S/C23H27N5O2/c1-16-20(14-27(4)15-23(2,3)24)21(18-11-8-12-19(13-18)28(29)30)26-22(25-16)17-9-6-5-7-10-17/h5-13H,14-15,24H2,1-4H3
InChIKeyKFXMISJTNWKNCP-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.20
Rot. Bonds7

About 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine

1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine (PubChem CID 70419724) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine
PubChem CID70419724
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CN(C)CC(C)(C)N
InChIInChI=1S/C23H27N5O2/c1-16-20(14-27(4)15-23(2,3)24)21(18-11-8-12-19(13-18)28(29)30)26-22(25-16)17-9-6-5-7-10-17/h5-13H,14-15,24H2,1-4H3
InChIKeyKFXMISJTNWKNCP-UHFFFAOYSA-N
XLogP4.20
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
CID 70457279
but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 70354446
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
CID 10319811
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
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
5,6-dimethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192565
5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66305276
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202

Frequently Asked Questions

What is the IUPAC name of 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine?
The IUPAC name of 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine (CID 70419724) is 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine?
The canonical SMILES for 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine is Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CN(C)CC(C)(C)N.
What is the InChIKey of 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine?
The InChIKey is KFXMISJTNWKNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-20(14-27(4)15-23(2,3)24)21(18-11-8-12-19(13-18)28(29)30)26-22(25-16)17-9-6-5-7-10-17/h5-13H,14-15,24H2,1-4H3.
What are the key properties of 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine?
1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine has a molecular weight of 405.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-dimethyl-1-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]propane-1,2-diamine is sourced from PubChem (CID 70419724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).