1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C30H38N8O3 — CID 155176416

IUPAC1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILES[H]/N=C/C(=C\N)c1ccc(/C(=C\C)c2ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c(CC)c1
InChIInChI=1S/C30H38N8O3/c1-7-20-15-21(22(18-31)19-32)9-10-24(20)23(8-2)25-11-12-33-30(34-25)35-26-16-28(38(39)40)27(17-29(26)41-6)37(5)14-13-36(3)4/h8-12,15-19,31H,7,13-14,32H2,1-6H3,(H,33,34,35)/b22-19+,23-8+,31-18+
InChIKeyCUXRCTYLCSTQIM-DCJIXXJQSA-N
MW558.69 g/mol
LogP5.10
Rot. Bonds13

About 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 155176416) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
PubChem CID155176416
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILES[H]/N=C/C(=C\N)c1ccc(/C(=C\C)c2ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c(CC)c1
InChIInChI=1S/C30H38N8O3/c1-7-20-15-21(22(18-31)19-32)9-10-24(20)23(8-2)25-11-12-33-30(34-25)35-26-16-28(38(39)40)27(17-29(26)41-6)37(5)14-13-36(3)4/h8-12,15-19,31H,7,13-14,32H2,1-6H3,(H,33,34,35)/b22-19+,23-8+,31-18+
InChIKeyCUXRCTYLCSTQIM-DCJIXXJQSA-N
XLogP5.10
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine with MolForge

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Related Compounds

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980998
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
CID 144908804
(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile
CID 144980954
2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol
CID 137103884
(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide
CID 155176386
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
CID 155631253
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 154593281

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 155176416) is 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is [H]/N=C/C(=C\N)c1ccc(/C(=C\C)c2ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c(CC)c1.
What is the InChIKey of 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The InChIKey is CUXRCTYLCSTQIM-DCJIXXJQSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-7-20-15-21(22(18-31)19-32)9-10-24(20)23(8-2)25-11-12-33-30(34-25)35-26-16-28(38(39)40)27(17-29(26)41-6)37(5)14-13-36(3)4/h8-12,15-19,31H,7,13-14,32H2,1-6H3,(H,33,34,35)/b22-19+,23-8+,31-18+.
What are the key properties of 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 558.69 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 155176416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).