(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide

C20H19Cl2N5O2 — CID 22397577

IUPAC(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cnc(N(C)C)nc1
InChIInChI=1S/C20H19Cl2N5O2/c1-27(2)20-23-10-14(11-24-20)26-19(28)18(29-3)6-4-5-13-7-12-8-15(21)16(22)9-17(12)25-13/h4-11,25H,1-3H3,(H,26,28)/b5-4+,18-6+
InChIKeyYSPWYKPXRLQGIL-AHEGLGOKSA-N
MW432.31 g/mol
LogP4.51
Rot. Bonds6

About (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide

(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide (PubChem CID 22397577) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide
PubChem CID22397577
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cnc(N(C)C)nc1
InChIInChI=1S/C20H19Cl2N5O2/c1-27(2)20-23-10-14(11-24-20)26-19(28)18(29-3)6-4-5-13-7-12-8-15(21)16(22)9-17(12)25-13/h4-11,25H,1-3H3,(H,26,28)/b5-4+,18-6+
InChIKeyYSPWYKPXRLQGIL-AHEGLGOKSA-N
XLogP4.51
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide (CID 22397577) is (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide is CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cnc(N(C)C)nc1.
What is the InChIKey of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide?
The InChIKey is YSPWYKPXRLQGIL-AHEGLGOKSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c1-27(2)20-23-10-14(11-24-20)26-19(28)18(29-3)6-4-5-13-7-12-8-15(21)16(22)9-17(12)25-13/h4-11,25H,1-3H3,(H,26,28)/b5-4+,18-6+.
What are the key properties of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide?
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide has a molecular weight of 432.31 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 22397577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).