N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide

C22H23N5O3 — CID 10319094

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)NCCN(C)C
InChIInChI=1S/C22H23N5O3/c1-15-19(22(28)23-12-13-26(2)3)20(17-10-7-11-18(14-17)27(29)30)25-21(24-15)16-8-5-4-6-9-16/h4-11,14H,12-13H2,1-3H3,(H,23,28)
InChIKeyJMDFZQGHPNKKIW-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.32
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 10319094) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID10319094
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)NCCN(C)C
InChIInChI=1S/C22H23N5O3/c1-15-19(22(28)23-12-13-26(2)3)20(17-10-7-11-18(14-17)27(29)30)25-21(24-15)16-8-5-4-6-9-16/h4-11,14H,12-13H2,1-3H3,(H,23,28)
InChIKeyJMDFZQGHPNKKIW-UHFFFAOYSA-N
XLogP3.32
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.32
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

but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 70354028
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]-2-methyl-4-(4-nitrophenyl)-6-phenylpyridine-3-carboxamide
CID 10092620
methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 10321485
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
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
3-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 50805509
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
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide (CID 10319094) is N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide is Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is JMDFZQGHPNKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-19(22(28)23-12-13-26(2)3)20(17-10-7-11-18(14-17)27(29)30)25-21(24-15)16-8-5-4-6-9-16/h4-11,14H,12-13H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 10319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).