but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide

C26H27N5O7 — CID 70354028

IUPACbut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCc1nc(-c2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)NCCN(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23N5O3.C4H4O4/c1-15-19(22(28)23-13-14-26(2)3)20(16-9-11-18(12-10-16)27(29)30)25-21(24-15)17-7-5-4-6-8-17;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3,(H,23,28);1-2H,(H,5,6)(H,7,8)
InChIKeyCINHREJSYYQCLC-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.03
Rot. Bonds9

About but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide

but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 70354028) has the molecular formula C26H27N5O7 and a molecular weight of 521.53 g/mol. Its IUPAC name is but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID70354028
Molecular FormulaC26H27N5O7
Molecular Weight521.53 g/mol
Exact Mass521.19
IUPAC Namebut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCc1nc(-c2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)NCCN(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23N5O3.C4H4O4/c1-15-19(22(28)23-13-14-26(2)3)20(16-9-11-18(12-10-16)27(29)30)25-21(24-15)17-7-5-4-6-8-17;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3,(H,23,28);1-2H,(H,5,6)(H,7,8)
InChIKeyCINHREJSYYQCLC-UHFFFAOYSA-N
XLogP3.03
TPSA175.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
N-[2-(dimethylamino)ethyl]-2-methyl-4-(4-nitrophenyl)-6-phenylpyridine-3-carboxamide
CID 10092620
but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 70354446
methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 10321485
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 135564058
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
bis(but-2-enoic acid);nitrobenzene
CID 67587099
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide (CID 70354028) is but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide is Cc1nc(-c2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)NCCN(C)C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is CINHREJSYYQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C4H4O4/c1-15-19(22(28)23-13-14-26(2)3)20(16-9-11-18(12-10-16)27(29)30)25-21(24-15)17-7-5-4-6-8-17;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3,(H,23,28);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide?
but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 70354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).