(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile

C30H37N7O3 — CID 144980954

IUPAC(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile
SMILESCCC(C)/C(C#N)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C
InChIInChI=1S/C30H37N7O3/c1-8-20(2)23(19-31)29(22-12-10-9-11-21(22)3)24-13-14-32-30(33-24)34-25-17-27(37(38)39)26(18-28(25)40-7)36(6)16-15-35(4)5/h9-14,17-18,20H,8,15-16H2,1-7H3,(H,32,33,34)/b29-23+
InChIKeyOSDFFXYUOOEFNQ-BYNJWEBRSA-N
MW543.67 g/mol
LogP5.81
Rot. Bonds12

About (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile

(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile (PubChem CID 144980954) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile
PubChem CID144980954
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile
SMILESCCC(C)/C(C#N)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C
InChIInChI=1S/C30H37N7O3/c1-8-20(2)23(19-31)29(22-12-10-9-11-21(22)3)24-13-14-32-30(33-24)34-25-17-27(37(38)39)26(18-28(25)40-7)36(6)16-15-35(4)5/h9-14,17-18,20H,8,15-16H2,1-7H3,(H,32,33,34)/b29-23+
InChIKeyOSDFFXYUOOEFNQ-BYNJWEBRSA-N
XLogP5.81
TPSA120.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile?
The IUPAC name of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile (CID 144980954) is (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile.
What is the SMILES notation for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile?
The canonical SMILES for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile is CCC(C)/C(C#N)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C.
What is the InChIKey of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile?
The InChIKey is OSDFFXYUOOEFNQ-BYNJWEBRSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-8-20(2)23(19-31)29(22-12-10-9-11-21(22)3)24-13-14-32-30(33-24)34-25-17-27(37(38)39)26(18-28(25)40-7)36(6)16-15-35(4)5/h9-14,17-18,20H,8,15-16H2,1-7H3,(H,32,33,34)/b29-23+.
What are the key properties of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile?
(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile has a molecular weight of 543.67 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile is sourced from PubChem (CID 144980954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).